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

• ChemBase编号: 619979
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nc(cc(n1)C)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H17N5O2/c1-8-3-9(2)18-13(17-8)6-19-5-11-10(15-7-16-11)4-12(19)14(20)21/h3,7,12H,4-6H2,1-2H3,(H,15,16)(H,20,21)
• InChIKey: LZOTUDFCXFSXDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7518015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6899164
• LogD (pH = 7.4): -2.8435547
• Log P: -1.6462594
• 摩尔折射率: 76.1313 cm^3
• 极化性: 29.029932 Å^3
• 极化表面积: 95.0 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: 0.39
• LOG S: -3.7
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3