3,5-dimethyl-N-{3-methyl-1-[7-(quinolin-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

• ChemBase编号: 313608
• 分子式: C30H36N6O
• 平均质量: 496.64644
• 单一同位素质量: 496.2950598
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(nccc3)ccc1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccc2c1cccn2)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C30H36N6O/c1-20(2)15-27(32-30(37)24-17-21(3)16-22(4)18-24)29-34-33-28-10-12-35(13-14-36(28)29)19-23-7-5-9-26-25(23)8-6-11-31-26/h5-9,11,16-18,20,27H,10,12-15,19H2,1-4H3,(H,32,37)
• InChIKey: SVAKAHIUZMOVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{3-methyl-1-[7-(quinolin-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• IUPAC传统名: 3,5-dimethyl-N-{3-methyl-1-[7-(quinolin-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• 别名: 3,5-dimethyl-N-{3-methyl-1-[7-(5-quinolinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.081413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4282427
• LogD (pH = 7.4): 4.181331
• Log P: 4.801852
• 摩尔折射率: 149.4243 cm^3
• 极化性: 57.501965 Å^3
• 极化表面积: 75.94 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: 3.93
• LOG S: -6.84
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6