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

• ChemBase编号: 819430
• 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)C1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)CC(CNC2=O)(C)C)C1CC1
• InChI: InChI=1S/C18H26N4O2/c1-18(2)8-13-14(16(23)19-10-18)21-15(20-13)12-4-3-7-22(9-12)17(24)11-5-6-11/h11-12H,3-10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: FNBDKQAQVGBJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopropanecarbonylpiperidin-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1-cyclopropanecarbonylpiperidin-3-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[1-(cyclopropylcarbonyl)piperidin-3-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: 9.032113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0772206
• LogD (pH = 7.4): 1.0699626
• Log P: 1.0787556
• 摩尔折射率: 91.1111 cm^3
• 极化性: 34.811005 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: 0.33
• LOG S: -3.2
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2