4-hydroxy-N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 706905
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(nc(nc1)c1cnccc1)O)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C20H20N4O3/c1-24(11-9-17(25)14-6-3-2-4-7-14)20(27)16-13-22-18(23-19(16)26)15-8-5-10-21-12-15/h2-8,10,12-13,17,25H,9,11H2,1H3,(H,22,23,26)
• InChIKey: CIQSDQLVVNQYRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.745786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5697505
• LogD (pH = 7.4): 2.5774348
• Log P: 2.577728
• 摩尔折射率: 112.5832 cm^3
• 极化性: 38.944042 Å^3
• 极化表面积: 99.44 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: 2
• Log P: 0.79
• LOG S: -2.53
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 6