dimethyl[(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)sulfamoyl]amine

• ChemBase编号: 402665
• 分子式: C12H24N6O2S
• 平均质量: 316.42296
• 单一同位素质量: 316.16814504
• SMILES: c1(n2c(nn1)CCNCC2)C(NS(=O)(=O)N(C)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C12H24N6O2S/c1-9(2)11(16-21(19,20)17(3)4)12-15-14-10-5-6-13-7-8-18(10)12/h9,11,13,16H,5-8H2,1-4H3
• InChIKey: LTBFZUURTRQBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)sulfamoyl]amine
• IUPAC传统名: dimethyl[(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)sulfamoyl]amine
• 别名: N,N-dimethyl-N'-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.223033
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2525268
• LogD (pH = 7.4): -2.7662675
• Log P: -1.4439807
• 摩尔折射率: 82.3339 cm^3
• 极化性: 32.21275 Å^3
• 极化表面积: 92.15 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: -0.88
• LOG S: -1.06
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3