2-(2-{methyl[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 692155
• 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(Cc1c(cncc1)C)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)Cc1ccncc1C
• InChI: InChI=1S/C18H17N5O2/c1-12-10-19-6-3-14(12)11-23(2)18-21-8-5-15(22-18)16-9-13(17(24)25)4-7-20-16/h3-10H,11H2,1-2H3,(H,24,25)
• InChIKey: XGTCSFFFLMXHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{methyl[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{methyl[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{methyl[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6409206
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2960781
• LogD (pH = 7.4): -0.17809118
• Log P: 1.4690362
• 摩尔折射率: 94.0853 cm^3
• 极化性: 36.20319 Å^3
• 极化表面积: 92.1 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: 2.37
• LOG S: -2.37
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5