N-{[3-(dimethylamino)phenyl]methyl}-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 415256
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(c(C(=O)NCc2cc(N(C)C)ccc2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCc1cccc(c1)N(C)C
• InChI: InChI=1S/C19H19N5O2/c1-24(2)14-7-5-6-13(10-14)11-22-18(25)15-12-21-17(23-19(15)26)16-8-3-4-9-20-16/h3-10,12H,11H2,1-2H3,(H,22,25)(H,21,23,26)
• InChIKey: IJPASCAJAWFCQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.628407 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.618352
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4211032
• LogD (pH = 7.4): 3.4886346
• Log P: 3.4898374
• 摩尔折射率: 110.9152 cm^3

Provided by Chembridge

• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.81