N-{2-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]propyl}propanamide

• ChemBase编号: 474131
• 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)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)C(C)C
• InChI: InChI=1S/C27H36N6O/c1-5-25(34)28-26(20(2)3)27-30-29-24-15-16-32(17-18-33(24)27)19-21-11-13-23(14-12-21)31(4)22-9-7-6-8-10-22/h6-14,20,26H,5,15-19H2,1-4H3,(H,28,34)
• InChIKey: RADLQFIFSDMRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-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]propyl}propanamide
• IUPAC传统名: N-{2-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]propyl}propanamide
• 别名: N-[2-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)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.091823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2954795
• LogD (pH = 7.4): 3.0596504
• Log P: 3.760703
• 摩尔折射率: 138.0819 cm^3
• 极化性: 52.376236 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: -5.42
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6