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

• ChemBase编号: 701959
• 分子式: C16H16N4O3S2
• 平均质量: 376.45324
• 单一同位素质量: 376.06638239
• SMILES: c12c(ncn(c1=O)Cc1ccc(S(=O)(=O)N)cc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H16N4O3S2/c17-25(22,23)11-3-1-10(2-4-11)8-20-9-19-15-14(16(20)21)12-5-6-18-7-13(12)24-15/h1-4,9,18H,5-8H2,(H2,17,22,23)
• InChIKey: KJRCVTNUCDQTNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.221427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.655508
• LogD (pH = 7.4): 0.07049717
• Log P: 0.86621946
• 摩尔折射率: 97.174 cm^3
• 极化性: 36.690285 Å^3
• 极化表面积: 104.86 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.99
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 3