2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 661880
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(C(C(=O)N2Cc3c([nH]cn3)CC2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H18N6O/c1-7-11(8(2)18-17-7)12(14)13(20)19-4-3-9-10(5-19)16-6-15-9/h6,12H,3-5,14H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: MYJRWJBQPHMNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.443401
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9019506
• LogD (pH = 7.4): -1.822785
• Log P: -1.516858
• 摩尔折射率: 75.7482 cm^3
• 极化性: 28.302322 Å^3
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.53
• LOG S: -2.06
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 2