N-(1-hydroxybutan-2-yl)-2-(phenylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 782730
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(N(Cc1cnccc1)C(CO)CC)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1cccnc1)CO
• InChI: InChI=1S/C21H23N5O2/c1-2-19(15-27)26(14-16-7-6-10-22-11-16)20(28)17-12-23-21(24-13-17)25-18-8-4-3-5-9-18/h3-13,19,27H,2,14-15H2,1H3,(H,23,24,25)
• InChIKey: MLVIKLFJSZFEOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(phenylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(phenylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.802597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1499794
• LogD (pH = 7.4): 2.2212248
• Log P: 2.2222357
• 摩尔折射率: 107.7171 cm^3
• 极化性: 40.627216 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -2.73
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 8