14-(6-ethoxypyridin-3-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 390336
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)C1CC(=O)NCc2c1n1ccc(cc1n2)C
• InChI: InChI=1S/C19H20N4O2/c1-3-25-18-5-4-13(10-21-18)14-9-17(24)20-11-15-19(14)23-7-6-12(2)8-16(23)22-15/h4-8,10,14H,3,9,11H2,1-2H3,(H,20,24)
• InChIKey: XQQPKYPGWFKSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(6-ethoxypyridin-3-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(6-ethoxypyridin-3-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(6-ethoxypyridin-3-yl)-9-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.668029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0712259
• LogD (pH = 7.4): 1.4358647
• Log P: 1.4435127
• 摩尔折射率: 95.604 cm^3
• 极化性: 35.94968 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.17
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3