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

• ChemBase编号: 364661
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: c1(n2c(nn1)CCN(C(=O)CCC=C)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: C=CCCC(=O)N1CCc2n(CC1)c(nn2)C(NC(=O)CN(C)C)CC(C)C
• InChI: InChI=1S/C20H34N6O2/c1-6-7-8-19(28)25-10-9-17-22-23-20(26(17)12-11-25)16(13-15(2)3)21-18(27)14-24(4)5/h6,15-16H,1,7-14H2,2-5H3,(H,21,27)
• InChIKey: TUIAOJVZBXNQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{3-methyl-1-[7-(pent-4-enoyl)-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-(pent-4-enoyl)-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-(4-pentenoyl)-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

• Acid pKa: 12.837168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5494332
• LogD (pH = 7.4): 0.088280626
• Log P: 0.4427851
• 摩尔折射率: 111.7107 cm^3
• 极化性: 42.391872 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.71
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7