4-hydroxy-N-(2-methylpropyl)-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 688494
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N(Cc2ccncc2)CC(C)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CC(CN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1ccncc1)C
• InChI: InChI=1S/C20H21N5O2/c1-14(2)12-25(13-15-5-8-21-9-6-15)20(27)17-11-23-18(24-19(17)26)16-4-3-7-22-10-16/h3-11,14H,12-13H2,1-2H3,(H,23,24,26)
• InChIKey: LBKRTUVCNHMGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methylpropyl)-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methylpropyl)-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-isobutyl-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.738603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0075479
• LogD (pH = 7.4): 3.1240864
• Log P: 3.1260335
• 摩尔折射率: 113.3426 cm^3
• 极化性: 39.26602 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: 1.16
• LOG S: -1.54
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 6