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

• ChemBase编号: 407266
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(C1)c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C15H24N4O/c1-10(2)8-19-7-5-11(9-19)14-17-12-4-3-6-16-15(20)13(12)18-14/h10-11H,3-9H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: VTSIMJXGKAESFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.691904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2403154
• LogD (pH = 7.4): -0.90584946
• Log P: 0.6872633
• 摩尔折射率: 79.7142 cm^3
• 极化性: 30.232876 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: 1.24
• LOG S: -2.27
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3