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

• ChemBase编号: 335024
• 分子式: C26H40N6O2
• 平均质量: 468.6348
• 单一同位素质量: 468.32127455
• SMILES: c1(n2c(nn1)CCN(C(=O)c1ccc(cc1)CC(C)C)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1ccc(cc1)CC(C)C)NC(=O)CN(C)C)C
• InChI: InChI=1S/C26H40N6O2/c1-18(2)15-20-7-9-21(10-8-20)26(34)31-12-11-23-28-29-25(32(23)14-13-31)22(16-19(3)4)27-24(33)17-30(5)6/h7-10,18-19,22H,11-17H2,1-6H3,(H,27,33)
• InChIKey: HWKUDELMGMXAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(3-methyl-1-{7-[4-(2-methylpropyl)benzoyl]-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-(2-methylpropyl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• 别名: N~1~-{1-[7-(4-isobutylbenzoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.656073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7086341
• LogD (pH = 7.4): 2.3463452
• Log P: 2.7008522
• 摩尔折射率: 137.3 cm^3
• 极化性: 51.921295 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: 2.15
• LOG S: -4.55
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6