7-(3-methoxyphenyl)-2-(pyrimidin-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 769712
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1ncncc1
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ccncn1
• InChI: InChI=1S/C18H17N5O2/c1-25-13-4-2-3-11(7-13)12-8-15-16(18(24)20-9-12)23-17(22-15)14-5-6-19-10-21-14/h2-7,10,12H,8-9H2,1H3,(H,20,24)(H,22,23)
• InChIKey: HGPPXHNWSFDBEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxyphenyl)-2-(pyrimidin-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(3-methoxyphenyl)-2-(pyrimidin-4-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(3-methoxyphenyl)-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: 8.296976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3910701
• LogD (pH = 7.4): 1.346567
• Log P: 1.3917091
• 摩尔折射率: 102.9817 cm^3
• 极化性: 35.306347 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.58
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 3