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

• ChemBase编号: 425678
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c12nc(c3c(c(ncc3CO)C)O)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: OCc1cnc(c(c1c1nc2c([nH]1)CC(CNC2=O)(C)C)O)C
• InChI: InChI=1S/C16H20N4O3/c1-8-13(22)11(9(6-21)5-17-8)14-19-10-4-16(2,3)7-18-15(23)12(10)20-14/h5,21-22H,4,6-7H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: PNJYYLPFVTUIPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.993368
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.017655004
• LogD (pH = 7.4): 0.07694745
• Log P: 0.17401989
• 摩尔折射率: 95.7607 cm^3
• 极化性: 32.691525 Å^3
• 极化表面积: 111.13 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: 5
• 质子供体: 4
• Log P: 0.51
• LOG S: -1.94
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 2