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

• ChemBase编号: 550158
• 分子式: C17H14ClN5O
• 平均质量: 339.77896
• 单一同位素质量: 339.08868777
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)c1ncncc1
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ccncn1
• InChI: InChI=1S/C17H14ClN5O/c18-12-3-1-10(2-4-12)11-7-14-15(17(24)20-8-11)23-16(22-14)13-5-6-19-9-21-13/h1-6,9,11H,7-8H2,(H,20,24)(H,22,23)
• InChIKey: ALKJLMQRDIGCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorophenyl)-2-(pyrimidin-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-chlorophenyl)-2-(pyrimidin-4-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-chlorophenyl)-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: 8.296986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1527863
• LogD (pH = 7.4): 2.108284
• Log P: 2.153425
• 摩尔折射率: 101.3233 cm^3
• 极化性: 34.662357 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -4.09
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2