2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-2,3-dihydro-1H-indole

• ChemBase编号: 696989
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: N1(C(=O)C2Nc3c(C2)cc(cc3)C)Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)CC(N2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H18N4O/c1-10-2-3-12-11(6-10)7-14(19-12)16(21)20-5-4-13-15(8-20)18-9-17-13/h2-3,6,9,14,19H,4-5,7-8H2,1H3,(H,17,18)
• InChIKey: SGORDSSXYCQYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-2,3-dihydro-1H-indole
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-2,3-dihydro-1H-indole
• 别名: 5-[(5-methyl-2,3-dihydro-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21691862
• LogD (pH = 7.4): 0.7316737
• Log P: 0.7483461
• 摩尔折射率: 82.3908 cm^3
• 极化性: 30.43541 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.78
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1