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

• ChemBase编号: 353887
• 分子式: C13H18N4O3S2
• 平均质量: 342.43702
• 单一同位素质量: 342.08203246
• SMILES: c12c(ncn(c1=O)CCS(=O)(=O)N(C)C)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)CCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H18N4O3S2/c1-16(2)22(19,20)6-5-17-8-15-12-11(13(17)18)9-3-4-14-7-10(9)21-12/h8,14H,3-7H2,1-2H3
• InChIKey: WVPKGVXMKDIYFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0942328
• LogD (pH = 7.4): -1.3677855
• Log P: -0.48170057
• 摩尔折射率: 86.4186 cm^3
• 极化性: 32.712887 Å^3
• 极化表面积: 82.08 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: 1
• Log P: -0.3
• LOG S: -2.75
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3