N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 528858
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)C1c2nc[nH]c2CCN1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H25N5O/c1-13-15(16-6-2-4-14-5-3-11-26(13)20(14)16)7-9-23-21(27)19-18-17(8-10-22-19)24-12-25-18/h2,4,6,12,19,22H,3,5,7-11H2,1H3,(H,23,27)(H,24,25)
• InChIKey: MUQNOYIHDPYZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.887685
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.41697928
• LogD (pH = 7.4): 1.5564367
• Log P: 1.656427
• 摩尔折射率: 106.1462 cm^3
• 极化性: 41.315956 Å^3
• 极化表面积: 74.74 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: 3
• Log P: 1.07
• LOG S: -3.87
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 4