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

• ChemBase编号: 569086
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1cc(ncn1)O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ncnc(c1)O
• InChI: InChI=1S/C18H17N5O3/c1-26-12-4-2-3-10(5-12)11-6-13-16(18(25)19-8-11)23-17(22-13)14-7-15(24)21-9-20-14/h2-5,7,9,11H,6,8H2,1H3,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: JWMLHQYZSHOKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxypyrimidin-4-yl)-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(6-hydroxypyrimidin-4-yl)-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(6-hydroxypyrimidin-4-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.228975
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6818864
• LogD (pH = 7.4): 1.6303772
• Log P: 1.6826012
• 摩尔折射率: 105.2761 cm^3
• 极化性: 35.9355 Å^3
• 极化表面积: 113.02 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: 6
• 质子供体: 3
• Log P: 1.89
• LOG S: -3.38
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 3