2-[2-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 787786
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c(cnc1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H20N6O2/c1-12(2)10-24-11-19-8-14(24)9-22-18-21-6-4-15(23-18)16-7-13(17(25)26)3-5-20-16/h3-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,21,22,23)
• InChIKey: MMFPHPMAZKRYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({[3-(2-methylpropyl)imidazol-4-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-(2-{[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6657736
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1930189
• LogD (pH = 7.4): 0.2334709
• Log P: 1.2303188
• 摩尔折射率: 98.4394 cm^3
• 极化性: 37.6007 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: 1.39
• LOG S: -2.96
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7