2-cyclopropyl-7-(2H3)methyl-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase编号: 175083
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: [nH]1c(=O)c2c(n(c3c1c(ccn3)C)C1CC1)nccc2
• Canonical SMILES: Cc1ccnc2c1[nH]c(=O)c1c(n2C2CC2)nccc1
• InChI: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
• InChIKey: NQDJXKOVJZTUJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-7-(^2H₃)methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC传统名: 2-cyclopropyl-7-(^2H₃)methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• 别名: 11-Cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2’,3’-e][1,4]diazepin-6-one-d3; BI-RG 587-d3; NSC 641530-d3; Nevarapine-d3; Viramune-d3; Nevirapine-d3

登记号

• CAS号: 1051419-24-9
• PubChem SID: 164230993
• PubChem CID: 59816583

理论计算性质

• Acid pKa: 10.371185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3533716
• LogD (pH = 7.4): 2.480226
• Log P: 2.4880428
• 摩尔折射率: 77.482 cm^3
• 极化性: 28.189695 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: Off-White Solid
• 熔点: 234-236°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N391278

Labelled Nevirapine (N391275), a potent (IC50=84nM) and selective non-nucleoside inhibitor of HIV-1 reverse transcriptase. Antiviral.

参考文献

• Hargrave, K.D., et al.: J. Med. Chem., 34, 2231 (1991)
• Cheeseman, S.H., et al.: Antimicrob. Agents Chemother., 37, 178 (1991)
• Guay, L.A., et al.: Lancet, 354, 795 (1991)