N-[1-(2-chlorophenyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 632375
• 分子式: C18H15ClN4O2
• 平均质量: 354.7903
• 单一同位素质量: 354.08835342
• SMILES: n1c(c(C(=O)NC(c2c(Cl)cccc2)C)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C18H15ClN4O2/c1-11(12-6-2-3-7-14(12)19)22-17(24)13-10-21-16(23-18(13)25)15-8-4-5-9-20-15/h2-11H,1H3,(H,22,24)(H,21,23,25)
• InChIKey: NWJVHXUBRKJHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2-chlorophenyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(2-chlorophenyl)ethyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.617052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.26208
• LogD (pH = 7.4): 4.26186
• Log P: 4.262116
• 摩尔折射率: 105.7102 cm^3
• 极化性: 36.526695 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.56
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4