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

• ChemBase编号: 322374
• 分子式: C25H36N6O3
• 平均质量: 468.59174
• 单一同位素质量: 468.28488904
• SMILES: c1(n2c(nn1)CCN(C(=O)CCC(=O)c1ccccc1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)CCC(=O)c1ccccc1)NC(=O)CN(C)C)C
• InChI: InChI=1S/C25H36N6O3/c1-18(2)16-20(26-23(33)17-29(3)4)25-28-27-22-12-13-30(14-15-31(22)25)24(34)11-10-21(32)19-8-6-5-7-9-19/h5-9,18,20H,10-17H2,1-4H3,(H,26,33)
• InChIKey: JDVFQNIUIMIMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{3-methyl-1-[7-(4-oxo-4-phenylbutanoyl)-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-(4-oxo-4-phenylbutanoyl)-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-oxo-4-phenylbutanoyl)-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: 12.833912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2560165
• LogD (pH = 7.4): 0.38169724
• Log P: 0.7362017
• 摩尔折射率: 132.5481 cm^3
• 极化性: 50.440514 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -3.19
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 8