7,7-dimethyl-2-{[1-(2-methylpropyl)piperidin-2-yl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 767932
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c12c([nH]c(n1)CC1N(CC(C)C)CCCC1)CC(CNC2=O)(C)C
• Canonical SMILES: CC(CN1CCCCC1Cc1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C19H32N4O/c1-13(2)11-23-8-6-5-7-14(23)9-16-21-15-10-19(3,4)12-20-18(24)17(15)22-16/h13-14H,5-12H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: NQWNOMUCGAPBOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8216095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6977095
• LogD (pH = 7.4): 0.50730306
• Log P: 2.2993796
• 摩尔折射率: 97.5532 cm^3
• 极化性: 37.595203 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.5
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4