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

• ChemBase编号: 864100
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(c(C(=O)NCC(c2c(C)cccc2)N(C)C)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C21H23N5O2/c1-14-8-4-5-9-15(14)18(26(2)3)13-24-20(27)16-12-23-19(25-21(16)28)17-10-6-7-11-22-17/h4-12,18H,13H2,1-3H3,(H,24,27)(H,23,25,28)
• InChIKey: NVSXLRYGJFULBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.670385
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1011219
• LogD (pH = 7.4): 2.8876839
• Log P: 3.848818
• 摩尔折射率: 119.2171 cm^3
• 极化性: 41.621468 Å^3
• 极化表面积: 91.24 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: 2
• Log P: 2.57
• LOG S: -4.15
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6