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

• ChemBase编号: 852356
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c12nc([nH]c1CCCNC2=O)C(CN(C)C)(C)C
• Canonical SMILES: CN(CC(c1nc2c([nH]1)CCCNC2=O)(C)C)C
• InChI: InChI=1S/C13H22N4O/c1-13(2,8-17(3)4)12-15-9-6-5-7-14-11(18)10(9)16-12/h5-8H2,1-4H3,(H,14,18)(H,15,16)
• InChIKey: ZAJYTOGFNKBZSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.580929
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1170964
• LogD (pH = 7.4): -0.41257668
• Log P: 0.6750358
• 摩尔折射率: 72.2026 cm^3
• 极化性: 27.279236 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: 0.31
• LOG S: -2.6
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3