N-{1-[7-(2,5-dimethoxybenzoyl)-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: 739932
• 分子式: C24H36N6O4
• 平均质量: 472.58044
• 单一同位素质量: 472.27980366
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c(ccc(c1)OC)OC)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCc2n(CC1)c(nn2)C(NC(=O)CN(C)C)CC(C)C)OC
• InChI: InChI=1S/C24H36N6O4/c1-16(2)13-19(25-22(31)15-28(3)4)23-27-26-21-9-10-29(11-12-30(21)23)24(32)18-14-17(33-5)7-8-20(18)34-6/h7-8,14,16,19H,9-13,15H2,1-6H3,(H,25,31)
• InChIKey: PNFYBXSTMYDPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,5-dimethoxybenzoyl)-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-(2,5-dimethoxybenzoyl)-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-(2,5-dimethoxybenzoyl)-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: 12.373951
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2962857
• LogD (pH = 7.4): 0.3414183
• Log P: 0.69593185
• 摩尔折射率: 131.4346 cm^3
• 极化性: 49.70623 Å^3
• 极化表面积: 101.82 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: 8
• 质子供体: 1
• Log P: 0.44
• LOG S: -3.45
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5