7,7-dimethyl-2-[3-(pyrrolidin-1-yl)propyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 702163
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c([nH]c(n1)CCCN1CCCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCCN1CCCC1)(C)C
• InChI: InChI=1S/C16H26N4O/c1-16(2)10-12-14(15(21)17-11-16)19-13(18-12)6-5-9-20-7-3-4-8-20/h3-11H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: LQJIMMCNOGFQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[3-(pyrrolidin-1-yl)propyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[3-(pyrrolidin-1-yl)propyl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.946578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.111095
• LogD (pH = 7.4): -0.75282454
• Log P: 0.9203471
• 摩尔折射率: 84.2928 cm^3
• 极化性: 32.07326 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: 1.73
• LOG S: -2.8
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4