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

• ChemBase编号: 536220
• 分子式: C27H36N6O
• 平均质量: 460.61434
• 单一同位素质量: 460.2950598
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)NC(=O)C)C
• InChI: InChI=1S/C27H36N6O/c1-20(2)18-25(28-21(3)34)27-30-29-26-14-15-32(16-17-33(26)27)19-22-10-12-24(13-11-22)31(4)23-8-6-5-7-9-23/h5-13,20,25H,14-19H2,1-4H3,(H,28,34)
• InChIKey: IMRIJCFMZBNTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide
• IUPAC传统名: N-{3-methyl-1-[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide
• 别名: N-[3-methyl-1-(7-{4-[methyl(phenyl)amino]benzyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.2246895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9615325
• LogD (pH = 7.4): 2.7257078
• Log P: 3.4267821
• 摩尔折射率: 138.133 cm^3
• 极化性: 52.376255 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.39
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7