2-(2-{[1-(1-methyl-1H-imidazol-2-yl)butyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 553990
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n(ccn1)C)C(Nc1nc(c2cc(C(=O)O)ccn2)ccn1)CCC
• Canonical SMILES: CCCC(c1nccn1C)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H20N6O2/c1-3-4-14(16-20-9-10-24(16)2)23-18-21-8-6-13(22-18)15-11-12(17(25)26)5-7-19-15/h5-11,14H,3-4H2,1-2H3,(H,25,26)(H,21,22,23)
• InChIKey: RHXDETSCJQDERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[1-(1-methyl-1H-imidazol-2-yl)butyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[1-(1-methylimidazol-2-yl)butyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[1-(1-methyl-1H-imidazol-2-yl)butyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6568935
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1091892
• LogD (pH = 7.4): -0.14237037
• Log P: 1.192606
• 摩尔折射率: 97.7636 cm^3
• 极化性: 37.601456 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.33
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7