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

• ChemBase编号: 710109
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c12c([nH]c(n1)CCc1ccncc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCc1ccncc1)(C)C
• InChI: InChI=1S/C16H20N4O/c1-16(2)9-12-14(15(21)18-10-16)20-13(19-12)4-3-11-5-7-17-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: TUZMBUPRPVTCSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.951335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1912371
• LogD (pH = 7.4): 1.4838116
• Log P: 1.4907678
• 摩尔折射率: 81.0344 cm^3
• 极化性: 30.686043 Å^3
• 极化表面积: 70.67 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: 1.53
• LOG S: -1.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3