5-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 710791
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c12n(ncc1CN1C(Cc3c(C1)[nH]cn3)C(=O)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C16H18N6O2/c1-9-3-10(2)22-15(20-9)11(5-19-22)6-21-7-13-12(17-8-18-13)4-14(21)16(23)24/h3,5,8,14H,4,6-7H2,1-2H3,(H,17,18)(H,23,24)
• InChIKey: QXZPPWWDOHTQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1785904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0147562
• LogD (pH = 7.4): -2.2873552
• Log P: -1.8608692
• 摩尔折射率: 98.0641 cm^3
• 极化性: 32.880844 Å^3
• 极化表面积: 99.41 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: -0.32
• LOG S: -4.69
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 3