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

• ChemBase编号: 836950
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1c(c(C(=O)NCc2ccc(cc2)OCCOC)cnc1c1cnccc1)O
• Canonical SMILES: COCCOc1ccc(cc1)CNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C20H20N4O4/c1-27-9-10-28-16-6-4-14(5-7-16)11-23-19(25)17-13-22-18(24-20(17)26)15-3-2-8-21-12-15/h2-8,12-13H,9-11H2,1H3,(H,23,25)(H,22,24,26)
• InChIKey: ZPUPUHJOFVVYJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.747965
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5771883
• LogD (pH = 7.4): 2.5848782
• Log P: 2.5851703
• 摩尔折射率: 114.3653 cm^3
• 极化性: 39.70705 Å^3
• 极化表面积: 106.46 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: 7
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.59
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 8