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

• ChemBase编号: 569174
• 分子式: C17H14ClN5O2
• 平均质量: 355.77836
• 单一同位素质量: 355.08360239
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)c1cc(ncn1)O
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ncnc(c1)O
• InChI: InChI=1S/C17H14ClN5O2/c18-11-3-1-9(2-4-11)10-5-12-15(17(25)19-7-10)23-16(22-12)13-6-14(24)21-8-20-13/h1-4,6,8,10H,5,7H2,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: KTUDBDMVIXNVPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.228985
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4436023
• LogD (pH = 7.4): 2.3920941
• Log P: 2.444317
• 摩尔折射率: 103.6177 cm^3
• 极化性: 35.29999 Å^3
• 极化表面积: 103.79 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: 5
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.44
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 2