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

• ChemBase编号: 452252
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C13H15N5O2/c1-13(2)4-8-10(12(20)14-5-13)18-11(17-8)7-3-9(19)16-6-15-7/h3,6H,4-5H2,1-2H3,(H,14,20)(H,17,18)(H,15,16,19)
• InChIKey: RHTRSHDRBPSVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxypyrimidin-4-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(6-hydroxypyrimidin-4-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(6-hydroxypyrimidin-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: 7.6624293
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0818567
• LogD (pH = 7.4): 0.9232702
• Log P: 1.0844694
• 摩尔折射率: 83.116 cm^3
• 极化性: 27.597088 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.46
• LOG S: -2.44
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 1