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

• ChemBase编号: 727741
• 分子式: C18H15ClN4O3
• 平均质量: 370.7897
• 单一同位素质量: 370.08326804
• SMILES: n1c(c(C(=O)NCC(c2c(Cl)cccc2)O)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCC(c1ccccc1Cl)O
• InChI: InChI=1S/C18H15ClN4O3/c19-13-6-2-1-5-11(13)15(24)10-22-17(25)12-9-21-16(23-18(12)26)14-7-3-4-8-20-14/h1-9,15,24H,10H2,(H,22,25)(H,21,23,26)
• InChIKey: XZRXDBOEDSUWBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.619472
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.220351
• LogD (pH = 7.4): 3.220132
• Log P: 3.2203867
• 摩尔折射率: 107.2539 cm^3
• 极化性: 37.171978 Å^3
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.59
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 5