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

• ChemBase编号: 840325
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(c1nccc(n1)c1nccc(c1)C(=O)O)C)C
• InChI: InChI=1S/C15H19N5O2/c1-19(2)8-9-20(3)15-17-7-5-12(18-15)13-10-11(14(21)22)4-6-16-13/h4-7,10H,8-9H2,1-3H3,(H,21,22)
• InChIKey: LGPDQLOFCMAEEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.593298
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0193391
• LogD (pH = 7.4): -1.0364717
• Log P: -1.0169133
• 摩尔折射率: 84.6075 cm^3
• 极化性: 32.797802 Å^3
• 极化表面积: 82.45 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: 1.78
• LOG S: -2.92
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6