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

• ChemBase编号: 591444
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ncncc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccncn1)(C)C
• InChI: InChI=1S/C13H15N5O/c1-13(2)5-9-10(12(19)15-6-13)18-11(17-9)8-3-4-14-7-16-8/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: JVNDBIPZYYZJFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.732004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79132915
• LogD (pH = 7.4): 0.6516623
• Log P: 0.7935772
• 摩尔折射率: 80.8216 cm^3
• 极化性: 26.960693 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1