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

• ChemBase编号: 548419
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c12nc(C3(CC3)CN3CCCC3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1(CC1)CN1CCCC1)(C)C
• InChI: InChI=1S/C17H26N4O/c1-16(2)9-12-13(14(22)18-10-16)20-15(19-12)17(5-6-17)11-21-7-3-4-8-21/h3-11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: NSWJEMDPFUDADD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.512261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5254445
• LogD (pH = 7.4): 0.12870851
• Log P: 1.3016076
• 摩尔折射率: 86.8111 cm^3
• 极化性: 33.185966 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.93
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3