13-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 318199
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1c(nc([nH]1)CC)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)C1CC(=O)Nc2c1c1nc(C)cc(n1n2)C
• InChI: InChI=1S/C17H20N6O/c1-5-12-19-10(4)15(20-12)11-7-13(24)21-16-14(11)17-18-8(2)6-9(3)23(17)22-16/h6,11H,5,7H2,1-4H3,(H,19,20)(H,21,22,24)
• InChIKey: SZYXIKZZDZNFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• IUPAC传统名: 13-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• 别名: 10-(2-ethyl-4-methyl-1H-imidazol-5-yl)-2,4-dimethyl-9,10-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 11.367723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.005322412
• LogD (pH = 7.4): 1.0891279
• Log P: 1.2211058
• 摩尔折射率: 103.1682 cm^3
• 极化性: 33.70567 Å^3
• 极化表面积: 87.97 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: 1.93
• LOG S: -3.21
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 2