2-[2-(2-chlorophenoxymethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 630591
• 分子式: C17H12ClN3O3
• 平均质量: 341.74848
• 单一同位素质量: 341.05671894
• SMILES: n1c(c2cc(C(=O)O)ccn2)ccnc1COc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1OCc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H12ClN3O3/c18-12-3-1-2-4-15(12)24-10-16-20-8-6-13(21-16)14-9-11(17(22)23)5-7-19-14/h1-9H,10H2,(H,22,23)
• InChIKey: PKEUJIMKKIZMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-chlorophenoxymethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(2-chlorophenoxymethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-{2-[(2-chlorophenoxy)methyl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.587912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.467073
• LogD (pH = 7.4): -0.010498705
• Log P: 3.3765666
• 摩尔折射率: 87.6051 cm^3
• 极化性: 34.931473 Å^3
• 极化表面积: 85.2 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: 1
• Log P: 2.67
• LOG S: -3.97
• 极化表面积: 85.2 Å^2
• 可自由旋转的化学键: 5