7,7-dimethyl-2-{2-oxo-2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 551431
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12c([nH]c(n1)CC(=O)N1CCN(CC1)C(C)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)22-5-7-23(8-6-22)15(24)9-14-20-13-10-18(3,4)11-19-17(25)16(13)21-14/h12H,5-11H2,1-4H3,(H,19,25)(H,20,21)
• InChIKey: KFXUFDSGXSRVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-{2-oxo-2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[2-(4-isopropylpiperazin-1-yl)-2-oxoethyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[2-(4-isopropylpiperazin-1-yl)-2-oxoethyl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.932027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5112506
• LogD (pH = 7.4): 0.16206466
• Log P: 0.40515402
• 摩尔折射率: 97.0456 cm^3
• 极化性: 37.060314 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.73
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3