4-(2-{3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl}ethyl)benzene-1-sulfonamide

• ChemBase编号: 595668
• 分子式: C17H18N4O3S2
• 平均质量: 390.47982
• 单一同位素质量: 390.08203246
• SMILES: c12c(ncn(c1=O)CCc1ccc(S(=O)(=O)N)cc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2ccc(cc2)S(=O)(=O)N)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C17H18N4O3S2/c18-26(23,24)12-3-1-11(2-4-12)6-8-21-10-20-16-15(17(21)22)13-5-7-19-9-14(13)25-16/h1-4,10,19H,5-9H2,(H2,18,23,24)
• InChIKey: FKKVSAVVVHDYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}ethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(2-{3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}ethyl)benzenesulfonamide
• 别名: 4-[2-(4-oxo-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-3(4H)-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.228166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.367717
• LogD (pH = 7.4): 0.35821563
• Log P: 1.2446977
• 摩尔折射率: 101.929 cm^3
• 极化性: 38.52175 Å^3
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.38
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 4