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

• ChemBase编号: 543215
• 分子式: C12H13N5O2
• 平均质量: 259.26392
• 单一同位素质量: 259.10692468
• SMILES: c12nc([nH]c1CCCNC2=O)c1nc(nc(c1)O)C
• Canonical SMILES: Oc1nc(C)nc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C12H13N5O2/c1-6-14-8(5-9(18)15-6)11-16-7-3-2-4-13-12(19)10(7)17-11/h5H,2-4H2,1H3,(H,13,19)(H,16,17)(H,14,15,18)
• InChIKey: DZUOCJPHNOLHQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.680863
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.76391137
• LogD (pH = 7.4): 0.61437297
• Log P: 0.7663638
• 摩尔折射率: 78.8707 cm^3
• 极化性: 25.691761 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: 0.92
• LOG S: -2.26
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 1