3-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl}propanamide

• ChemBase编号: 861450
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c12c(ncn(c1=O)CCC(=O)N)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(cn1)CCC(=O)N
• InChI: InChI=1S/C14H17N3O2S/c1-8-2-3-9-10(6-8)20-13-12(9)14(19)17(7-16-13)5-4-11(15)18/h7-8H,2-6H2,1H3,(H2,15,18)
• InChIKey: WVVZAUGIDYAMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}propanamide
• IUPAC传统名: 3-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}propanamide
• 别名: 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.47685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6741611
• LogD (pH = 7.4): 1.6746161
• Log P: 1.6746219
• 摩尔折射率: 78.6369 cm^3
• 极化性: 28.779898 Å^3
• 极化表面积: 75.76 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.69
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3