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

• ChemBase编号: 336643
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-11-16(12(2)24-23-11)17(20)19(26)25-9-8-14-15(10-25)22-18(21-14)13-6-4-3-5-7-13/h3-7,17H,8-10,20H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: MBAZZCOWKGARDT-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-{2-phenyl-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-{2-phenyl-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-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.739783
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.581623
• LogD (pH = 7.4): 0.21463004
• Log P: 0.5079122
• 摩尔折射率: 110.8498 cm^3
• 极化性: 38.536873 Å^3
• 极化表面积: 103.69 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: 4
• 质子供体: 3
• Log P: 1.52
• LOG S: -3.05
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 3