N-[(3-chlorophenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 679013
• 分子式: C17H13ClN4O2
• 平均质量: 340.76372
• 单一同位素质量: 340.07270336
• SMILES: n1c(c(C(=O)NCc2cc(Cl)ccc2)cnc1c1ncccc1)O
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C17H13ClN4O2/c18-12-5-3-4-11(8-12)9-21-16(23)13-10-20-15(22-17(13)24)14-6-1-2-7-19-14/h1-8,10H,9H2,(H,21,23)(H,20,22,24)
• InChIKey: CFIRDIVODZJPSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.617809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8515856
• LogD (pH = 7.4): 3.8513658
• Log P: 3.8516214
• 摩尔折射率: 101.2914 cm^3
• 极化性: 34.686028 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: 2.9
• LOG S: -4.16
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4