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

• ChemBase编号: 380367
• 分子式: C20H36N6O2
• 平均质量: 392.53884
• 单一同位素质量: 392.28997442
• SMILES: c1(n2c(nn1)CCN(C(=O)CC(C)C)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)CC(C)C)NC(=O)CN(C)C)C
• InChI: InChI=1S/C20H36N6O2/c1-14(2)11-16(21-18(27)13-24(5)6)20-23-22-17-7-8-25(9-10-26(17)20)19(28)12-15(3)4/h14-16H,7-13H2,1-6H3,(H,21,27)
• InChIKey: KUCQMIRLGKHPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{3-methyl-1-[7-(3-methylbutanoyl)-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-methylbutanoyl)-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-methylbutanoyl)-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: 12.728636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4029948
• LogD (pH = 7.4): 0.23471768
• Log P: 0.58922356
• 摩尔折射率: 111.6142 cm^3
• 极化性: 42.636017 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.84
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5