2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N-(propan-2-yl)propanamide

• ChemBase编号: 673508
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(C(=O)NC(C)C)C
• Canonical SMILES: CC(NC(=O)C(N1CCc2c(C1)nc([nH]2)c1ccccc1)C)C
• InChI: InChI=1S/C18H24N4O/c1-12(2)19-18(23)13(3)22-10-9-15-16(11-22)21-17(20-15)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: MLERPUSMFAMCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propanamide
• 别名: N-isopropyl-2-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.255561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9598746
• LogD (pH = 7.4): 1.8342704
• Log P: 1.8704668
• 摩尔折射率: 101.8972 cm^3
• 极化性: 35.91262 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.6
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4