2-(dimethylamino)-N-(3-methyl-1-{7-[3-(methylsulfanyl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide

• ChemBase编号: 819784
• 分子式: C19H34N6O2S
• 平均质量: 410.57726
• 单一同位素质量: 410.24639536
• SMILES: c1(n2c(nn1)CCN(C(=O)CCSC)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CSCCC(=O)N1CCc2n(CC1)c(nn2)C(NC(=O)CN(C)C)CC(C)C
• InChI: InChI=1S/C19H34N6O2S/c1-14(2)12-15(20-17(26)13-23(3)4)19-22-21-16-6-8-24(9-10-25(16)19)18(27)7-11-28-5/h14-15H,6-13H2,1-5H3,(H,20,26)
• InChIKey: AZXAXBDQCOKRDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(3-methyl-1-{7-[3-(methylsulfanyl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(3-methyl-1-{7-[3-(methylsulfanyl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-(3-methyl-1-{7-[3-(methylthio)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)glycinamide

理论计算性质

JChem

• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.815886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.776975
• LogD (pH = 7.4): -0.13926145
• Log P: 0.21524322
• 摩尔折射率: 114.9189 cm^3
• 极化性: 43.86316 Å^3

Provided by Chembridge

• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.66