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

• ChemBase编号: 339646
• 分子式: C22H38N6O2
• 平均质量: 418.57612
• 单一同位素质量: 418.30562449
• SMILES: c1(n2c(nn1)CCN(C(=O)C1CCCCC1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)C1CCCCC1)NC(=O)CN(C)C)C
• InChI: InChI=1S/C22H38N6O2/c1-16(2)14-18(23-20(29)15-26(3)4)21-25-24-19-10-11-27(12-13-28(19)21)22(30)17-8-6-5-7-9-17/h16-18H,5-15H2,1-4H3,(H,23,29)
• InChIKey: NGGKGPYUWQDKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-cyclohexanecarbonyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide
• IUPAC传统名: N-(1-{7-cyclohexanecarbonyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-(dimethylamino)acetamide
• 别名: N~1~-{1-[7-(cyclohexylcarbonyl)-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: 12.771552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72161674
• LogD (pH = 7.4): 0.916097
• Log P: 1.2706021
• 摩尔折射率: 119.0399 cm^3
• 极化性: 45.588818 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -3.0
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5