4-hydroxy-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 614702
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c(nc(nc1)c1ncccc1)O)C(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)c1ccccn1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c26-14-13-25(12-6-9-16-7-2-1-3-8-16)21(28)17-15-23-19(24-20(17)27)18-10-4-5-11-22-18/h1-11,15,26H,12-14H2,(H,23,24,27)/b9-6+
• InChIKey: UPQMKZQPMOSSAG-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.607651
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5384796
• LogD (pH = 7.4): 3.538253
• Log P: 3.538515
• 摩尔折射率: 117.9942 cm^3
• 极化性: 40.62634 Å^3
• 极化表面积: 99.44 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: 2
• Log P: 1.28
• LOG S: -3.04
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 7