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

• ChemBase编号: 463661
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c12nc([nH]c1CCCNC2=O)CCCCN(C)C
• Canonical SMILES: CN(CCCCc1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C13H22N4O/c1-17(2)9-4-3-7-11-15-10-6-5-8-14-13(18)12(10)16-11/h3-9H2,1-2H3,(H,14,18)(H,15,16)
• InChIKey: INJAISTWFQGZGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.983938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8998454
• LogD (pH = 7.4): -1.8110305
• Log P: 0.15759076
• 摩尔折射率: 72.4831 cm^3
• 极化性: 27.280516 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.39
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5