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

• ChemBase编号: 502325
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)CC(CNC2=O)(C)C)C1CC1
• InChI: InChI=1S/C18H26N4O2/c1-18(2)9-13-14(16(23)19-10-18)21-15(20-13)11-5-7-22(8-6-11)17(24)12-3-4-12/h11-12H,3-10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: BPSCRSMEWKBVGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.059853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9212301
• LogD (pH = 7.4): 0.9145904
• Log P: 0.9228481
• 摩尔折射率: 91.2651 cm^3
• 极化性: 34.81109 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.07
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2