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

• ChemBase编号: 512288
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12nc(C3(CC3)Cn3cncc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1(CC1)Cn1cncc1)(C)C
• InChI: InChI=1S/C16H21N5O/c1-15(2)7-11-12(13(22)18-8-15)20-14(19-11)16(3-4-16)9-21-6-5-17-10-21/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: WIVPOMGRKXWPEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.537845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5448021
• LogD (pH = 7.4): 1.0116124
• Log P: 1.0816001
• 摩尔折射率: 83.1915 cm^3
• 极化性: 31.368586 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: 0.95
• LOG S: -2.2
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3