3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[2-(dimethylsulfamoyl)ethyl]propanamide

• ChemBase编号: 742974
• 分子式: C14H22N6O3S
• 平均质量: 354.42788
• 单一同位素质量: 354.14740959
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCCS(=O)(=O)N(C)C)C)ncn2
• Canonical SMILES: O=C(CCc1c(C)nc2n(c1C)ncn2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H22N6O3S/c1-10-12(11(2)20-14(18-10)16-9-17-20)5-6-13(21)15-7-8-24(22,23)19(3)4/h9H,5-8H2,1-4H3,(H,15,21)
• InChIKey: WOIDYJCPHKNYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[2-(dimethylsulfamoyl)ethyl]propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[2-(dimethylsulfamoyl)ethyl]propanamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.017727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0647
• LogD (pH = 7.4): -1.0646987
• Log P: -1.0646986
• 摩尔折射率: 101.9887 cm^3
• 极化性: 34.573345 Å^3
• 极化表面积: 109.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.25
• 极化表面积: 109.56 Å^2
• 可自由旋转的化学键: 6