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

• ChemBase编号: 394964
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c12c([nH]c(n1)CCn1c(ncc1)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCn1ccnc1C)(C)C
• InChI: InChI=1S/C15H21N5O/c1-10-16-5-7-20(10)6-4-12-18-11-8-15(2,3)9-17-14(21)13(11)19-12/h5,7H,4,6,8-9H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: VMSJYERTZZHFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[2-(2-methylimidazol-1-yl)ethyl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.822505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45226935
• LogD (pH = 7.4): 0.32465678
• Log P: 0.56939006
• 摩尔折射率: 80.3589 cm^3
• 极化性: 30.178518 Å^3
• 极化表面积: 75.6 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: 0.79
• LOG S: -1.97
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3