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

• ChemBase编号: 847789
• 分子式: C18H15N3O4
• 平均质量: 337.3294
• 单一同位素质量: 337.10625598
• SMILES: n1c(c2cc(C(=O)O)ccn2)ccnc1COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H15N3O4/c1-24-13-2-4-14(5-3-13)25-11-17-20-9-7-15(21-17)16-10-12(18(22)23)6-8-19-16/h2-10H,11H2,1H3,(H,22,23)
• InChIKey: FNDNMYBXQMZNIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.587912
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.70680076
• LogD (pH = 7.4): -0.77077097
• Log P: 2.6162944
• 摩尔折射率: 89.2635 cm^3
• 极化性: 35.555634 Å^3
• 极化表面积: 94.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.44
• 极化表面积: 94.43 Å^2
• 可自由旋转的化学键: 6