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

• ChemBase编号: 741005
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)CCc1ccccn1
• InChI: InChI=1S/C18H17N5O2/c1-23(11-7-14-4-2-3-8-19-14)18-21-10-6-15(22-18)16-12-13(17(24)25)5-9-20-16/h2-6,8-10,12H,7,11H2,1H3,(H,24,25)
• InChIKey: VTUFUDCEMJPCRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6447105
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.73118377
• LogD (pH = 7.4): -0.66223454
• Log P: 0.93197024
• 摩尔折射率: 93.2213 cm^3
• 极化性: 36.206726 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: 2.33
• LOG S: -2.33
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 6