5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 408396
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C16H19N5O3/c1-8(2)14-17-6-10(9(3)20-14)15(22)21-5-4-11-12(19-7-18-11)13(21)16(23)24/h6-8,13H,4-5H2,1-3H3,(H,18,19)(H,23,24)
• InChIKey: XQINQZQXVUYDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7406754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1235051
• LogD (pH = 7.4): -2.3425744
• Log P: -0.99919605
• 摩尔折射率: 86.3342 cm^3
• 极化性: 32.23735 Å^3
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.79
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 3