N-{1-[7-(4-tert-butylbenzoyl)-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: 388427
• 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(C(C)(C)C)cc1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1ccc(cc1)C(C)(C)C)NC(=O)CN(C)C)C
• InChI: InChI=1S/C26H40N6O2/c1-18(2)16-21(27-23(33)17-30(6)7)24-29-28-22-12-13-31(14-15-32(22)24)25(34)19-8-10-20(11-9-19)26(3,4)5/h8-11,18,21H,12-17H2,1-7H3,(H,27,33)
• InChIKey: SDKQMZNBBPIRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(4-tert-butylbenzoyl)-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-(4-tert-butylbenzoyl)-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-(4-tert-butylbenzoyl)-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: 12.649868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56411254
• LogD (pH = 7.4): 2.2018237
• Log P: 2.5563307
• 摩尔折射率: 137.1741 cm^3
• 极化性: 51.92 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: 2.02
• LOG S: -4.93
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6