4-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 668418
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N(Cc2c(cncc2)C)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: Oc1nc(COc2ccccc2)ncc1C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C20H20N4O3/c1-14-10-21-9-8-15(14)12-24(2)20(26)17-11-22-18(23-19(17)25)13-27-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,22,23,25)
• InChIKey: ISAAPZIOWZNBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.565973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0021012
• LogD (pH = 7.4): 3.2747335
• Log P: 3.2805138
• 摩尔折射率: 101.9719 cm^3
• 极化性: 38.245213 Å^3
• 极化表面积: 88.44 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: 1
• Log P: 1.02
• LOG S: -1.43
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6