2-amino-2-methyl-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 568921
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C(N)(C)C)C2
• Canonical SMILES: O=C(C(N)(C)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-16(2,17)15(21)20-9-8-12-13(10-20)19-14(18-12)11-6-4-3-5-7-11/h3-7H,8-10,17H2,1-2H3,(H,18,19)
• InChIKey: IGYQKQYKJILMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 2-methyl-1-oxo-1-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 11.740387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0781493
• LogD (pH = 7.4): -0.3188574
• Log P: 0.9378975
• 摩尔折射率: 92.2705 cm^3
• 极化性: 32.303616 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.38
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2