13-(5-ethylfuran-2-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: 644106
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c1nc(C)cc(n1n2)C
• InChI: InChI=1S/C17H18N4O2/c1-4-11-5-6-13(23-11)12-8-14(22)19-16-15(12)17-18-9(2)7-10(3)21(17)20-16/h5-7,12H,4,8H2,1-3H3,(H,19,20,22)
• InChIKey: YKMUQXBUMZNVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(5-ethylfuran-2-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-(5-ethylfuran-2-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-(5-ethyl-2-furyl)-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: 11.365706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2469306
• LogD (pH = 7.4): 2.2468896
• Log P: 2.2469344
• 摩尔折射率: 98.7414 cm^3
• 极化性: 31.993444 Å^3
• 极化表面积: 72.43 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: 1
• Log P: 3.52
• LOG S: -4.47
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 2