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

• ChemBase编号: 751963
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)CNC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)CNC(=O)C)C
• InChI: InChI=1S/C15H26N6O2/c1-10(2)8-12(18-14(23)9-17-11(3)22)15-20-19-13-4-5-16-6-7-21(13)15/h10,12,16H,4-9H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: SYWUSTKNFHNUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• IUPAC传统名: 2-acetamido-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• 别名: N~2~-acetyl-N~1~-[3-methyl-1-(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: 12.596424
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.478725
• LogD (pH = 7.4): -2.9935758
• Log P: -1.4496241
• 摩尔折射率: 87.6463 cm^3
• 极化性: 33.306625 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.5
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6