2-{2-[cyclopentyl(methyl)amino]ethyl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 726344
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12c([nH]c(n1)CCN(C1CCCC1)C)CC(CNC2=O)(C)C
• Canonical SMILES: CN(C1CCCC1)CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H28N4O/c1-17(2)10-13-15(16(22)18-11-17)20-14(19-13)8-9-21(3)12-6-4-5-7-12/h12H,4-11H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: WTVNUVRPPXNAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[cyclopentyl(methyl)amino]ethyl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{2-[cyclopentyl(methyl)amino]ethyl}-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-{2-[cyclopentyl(methyl)amino]ethyl}-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.844975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4893022
• LogD (pH = 7.4): -0.25049344
• Log P: 1.51682
• 摩尔折射率: 88.41 cm^3
• 极化性: 33.91308 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: 2.02
• LOG S: -3.15
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4