1-(2-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}ethyl)piperidine-3-carboxamide

• ChemBase编号: 749221
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c12c([nH]c(n1)CCN1CC(C(=O)N)CCC1)CC(CNC2=O)(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H27N5O2/c1-17(2)8-12-14(16(24)19-10-17)21-13(20-12)5-7-22-6-3-4-11(9-22)15(18)23/h11H,3-10H2,1-2H3,(H2,18,23)(H,19,24)(H,20,21)
• InChIKey: WVZXCSBGGZLBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-(7,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.824511
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0908554
• LogD (pH = 7.4): -1.4044348
• Log P: -0.254435
• 摩尔折射率: 92.0469 cm^3
• 极化性: 35.15002 Å^3
• 极化表面积: 104.11 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: 4
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.01
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4