4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 389076
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: n1c(c(C(=O)NCc2c(OC)cccc2)cnc1c1cnccc1)O
• Canonical SMILES: COc1ccccc1CNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C18H16N4O3/c1-25-15-7-3-2-5-12(15)10-21-17(23)14-11-20-16(22-18(14)24)13-6-4-8-19-9-13/h2-9,11H,10H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: MHXFGDLFBXRZQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.746172
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6962543
• LogD (pH = 7.4): 2.7039433
• Log P: 2.704236
• 摩尔折射率: 103.3218 cm^3
• 极化性: 35.32316 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.56
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5