5-{[2-cyclopropyl-7,8-bis(2H3)methoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 171505
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(cc(c2c(c1OC)OC(C=C2)C1CC1)Cc1c(nc(nc1)N)N)OC
• Canonical SMILES: COc1cc(Cc2cnc(nc2N)N)c2c(c1OC)OC(C=C2)C1CC1
• InChI: InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
• InChIKey: HWJPWWYTGBZDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-cyclopropyl-7,8-bis(^2H₃)methoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-{[2-cyclopropyl-7,8-bis(^2H₃)methoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
• 别名: 5-[(2-Cyclopropyl-7,8-(dimethoxy-d6)-2H-1-benzopyran-5-yl)methyl]-2,4-pyrimidine-diamine; AR 100-d6; Iclaprim-d6

登记号

• CAS号: 1130072-57-9
• PubChem SID: 164227415
• PubChem CID: 25218414

理论计算性质

• Acid pKa: 17.322927
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.222681
• LogD (pH = 7.4): 2.2985997
• Log P: 2.4853947
• 摩尔折射率: 101.9948 cm^3
• 极化性: 37.32429 Å^3
• 极化表面积: 105.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I164002

Labelled Iclaprim. It is a novel antibacterial agent that is currently in development for the treatment of complicated skin and skin structure infections (cSSSI). Antibiotics.

参考文献

• Cosgrove, S., et al.: Clin. Infect. Dis., 39, 539 (2004)
• Hawser, S., et al.: Biochem. Pharmacol., 71, 941 (2004)
• Laue, H., et al.: J. Antimicrob. Chemother., 60, 1391 (2004)