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

• ChemBase编号: 458926
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(nc(nc1)c1ncccc1)O)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Oc1nc(ncc1C(=O)N(CCC(c1ccccc1)O)C)c1ccccn1
• InChI: InChI=1S/C20H20N4O3/c1-24(12-10-17(25)14-7-3-2-4-8-14)20(27)15-13-22-18(23-19(15)26)16-9-5-6-11-21-16/h2-9,11,13,17,25H,10,12H2,1H3,(H,22,23,26)
• InChIKey: WIXIHYJGURQQCB-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-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.616059
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9648054
• LogD (pH = 7.4): 2.964584
• Log P: 2.9648411
• 摩尔折射率: 112.2112 cm^3
• 极化性: 38.95074 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: 0.78
• LOG S: -2.52
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 6