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

• ChemBase编号: 635014
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c12nc(C3(Cn4c(ncc4)C)CC3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C15H19N5O/c1-10-16-7-8-20(10)9-15(4-5-15)14-18-11-3-2-6-17-13(21)12(11)19-14/h7-8H,2-6,9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: HJWTWYVPBBPNGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5493965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.555145
• LogD (pH = 7.4): 0.21796812
• Log P: 0.46169108
• 摩尔折射率: 78.7625 cm^3
• 极化性: 29.458395 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: 0.18
• LOG S: -2.75
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3