2-[hydroxy(pyridin-3-yl)methyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 467357
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C(c1cnccc1)O
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C(c1cccnc1)O)(C)C
• InChI: InChI=1S/C15H18N4O2/c1-15(2)6-10-11(14(21)17-8-15)19-13(18-10)12(20)9-4-3-5-16-7-9/h3-5,7,12,20H,6,8H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: ZLQARSCUQWRNRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[hydroxy(pyridin-3-yl)methyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[hydroxy(pyridin-3-yl)methyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[hydroxy(pyridin-3-yl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.307204
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.27878028
• LogD (pH = 7.4): 0.28625733
• Log P: 0.33104065
• 摩尔折射率: 77.7716 cm^3
• 极化性: 29.631918 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.38
• LOG S: -0.97
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2