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

• ChemBase编号: 415847
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H17N7O2/c1-18-16-21-8-11(9-22-16)10-24(2)17-20-6-4-13(23-17)14-7-12(15(25)26)3-5-19-14/h3-9H,10H2,1-2H3,(H,25,26)(H,18,21,22)
• InChIKey: FMEVGTSRTCPQBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7540264
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.25875148
• LogD (pH = 7.4): -1.6983616
• Log P: 1.0248778
• 摩尔折射率: 98.0051 cm^3
• 极化性: 36.54386 Å^3
• 极化表面积: 117.02 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: 2
• Log P: 1.41
• LOG S: -2.97
• 极化表面积: 117.02 Å^2
• 可自由旋转的化学键: 6