4-hydroxy-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 482538
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N(Cc2ccncc2)CCOC)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C20H20N4O3/c1-27-12-11-24(14-15-7-9-21-10-8-15)20(26)17-13-22-18(23-19(17)25)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H,22,23,25)
• InChIKey: WBBNJRNTHAUVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.777417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.906329
• LogD (pH = 7.4): 3.015015
• Log P: 3.0168412
• 摩尔折射率: 112.7988 cm^3
• 极化性: 39.011375 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.27
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7