4-hydroxy-N-propyl-2-(pyridin-2-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 436024
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(C(=O)N(Cc2ccncc2)CCC)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1ccncc1
• InChI: InChI=1S/C19H19N5O2/c1-2-11-24(13-14-6-9-20-10-7-14)19(26)15-12-22-17(23-18(15)25)16-5-3-4-8-21-16/h3-10,12H,2,11,13H2,1H3,(H,22,23,25)
• InChIKey: WHVDWGLAUOVQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-propyl-2-(pyridin-2-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-propyl-2-(pyridin-2-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-propyl-2-pyridin-2-yl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.6090975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.021695
• LogD (pH = 7.4): 3.130327
• Log P: 3.132246
• 摩尔折射率: 108.499 cm^3
• 极化性: 37.432365 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.13
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 6