4-hydroxy-N-methyl-2-(phenoxymethyl)-N-[1-(pyridin-3-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 406277
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(c1c(nc(nc1)COc1ccccc1)O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1O)COc1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-3-18(15-8-7-11-22-12-15)25(2)21(27)17-13-23-19(24-20(17)26)14-28-16-9-5-4-6-10-16/h4-13,18H,3,14H2,1-2H3,(H,23,24,26)
• InChIKey: ONGNHDFPIVWVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(phenoxymethyl)-N-[1-(pyridin-3-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(phenoxymethyl)-N-[1-(pyridin-3-yl)propyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(phenoxymethyl)-N-(1-pyridin-3-ylpropyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.562825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.615253
• LogD (pH = 7.4): 3.683143
• Log P: 3.6844103
• 摩尔折射率: 105.8735 cm^3
• 极化性: 40.15849 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: 1.44
• LOG S: -1.89
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7