2-(2-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 848818
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H19N5O2/c1-3-13-4-5-15(22-11-13)12-24(2)19-21-9-7-16(23-19)17-10-14(18(25)26)6-8-20-17/h4-11H,3,12H2,1-2H3,(H,25,26)
• InChIKey: ILJPCLVCZUEOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-{2-[[(5-ethylpyridin-2-yl)methyl](methyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6022897
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3661338
• LogD (pH = 7.4): -0.075887024
• Log P: 2.1043382
• 摩尔折射率: 98.1641 cm^3
• 极化性: 38.04472 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.93
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 6