N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 589071
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N(Cc2ccccc2)CCN(C)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CN(CCN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1ccccc1)C
• InChI: InChI=1S/C21H23N5O2/c1-25(2)11-12-26(15-16-7-4-3-5-8-16)21(28)18-14-23-19(24-20(18)27)17-9-6-10-22-13-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,23,24,27)
• InChIKey: PRIBQGIQEOWPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.792255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25309297
• LogD (pH = 7.4): 2.0404892
• Log P: 3.1367745
• 摩尔折射率: 119.7744 cm^3
• 极化性: 41.69253 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.31
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7