N-(2-chloro-4-methylpyridin-3-yl)-2-[(2H5)cyclopropylamino]pyridine-3-carboxamide

• ChemBase编号: 164457
• 分子式: C15H15ClN4O
• 平均质量: 302.7588
• 单一同位素质量: 302.0934388
• SMILES: n1ccc(c(c1Cl)NC(=O)c1c(nccc1)NC1CC1)C
• Canonical SMILES: O=C(c1cccnc1NC1CC1)Nc1c(C)ccnc1Cl
• InChI: InChI=1S/C15H15ClN4O/c1-9-6-8-17-13(16)12(9)20-15(21)11-3-2-7-18-14(11)19-10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,19)(H,20,21)
• InChIKey: GURGGHUREHGAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-methylpyridin-3-yl)-2-[(^2H₅)cyclopropylamino]pyridine-3-carboxamide
• IUPAC传统名: N-(2-chloro-4-methylpyridin-3-yl)-2-[(^2H₅)cyclopropylamino]pyridine-3-carboxamide
• 别名: Cyclor-d5; N-(2-Chloro-4-methyl-3-pyridinyl)-2-(cyclopropyl-d5-amino)-3-pyridine-carboxamide

登记号

• PubChem SID: 162258592
• PubChem CID: 45038653

理论计算性质

• 摩尔折射率: 85.9035 cm^3
• 极化性: 30.808483 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.775398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9847825
• LogD (pH = 7.4): 3.145869
• Log P: 3.1502292

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Foam

详细说明

Toronto Research Chemicals - C369517

Intermediate in the preparation of labelled Nevirapine.

参考文献

• Hargrave, K., et al.: J. Med. Chem., 34, 2231 (1991)