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

• ChemBase编号: 538332
• 分子式: C27H36N6O
• 平均质量: 460.61434
• 单一同位素质量: 460.2950598
• SMILES: c1(n2c(nn1)CCN(Cc1nc(ccc1)C)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccc(n1)C)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C27H36N6O/c1-18(2)13-24(29-27(34)22-15-19(3)14-20(4)16-22)26-31-30-25-9-10-32(11-12-33(25)26)17-23-8-6-7-21(5)28-23/h6-8,14-16,18,24H,9-13,17H2,1-5H3,(H,29,34)
• InChIKey: UCEQJTKYUAECDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(3-methyl-1-{7-[(6-methylpyridin-2-yl)methyl]-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-[(6-methylpyridin-2-yl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-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): 1.6503108
• LogD (pH = 7.4): 3.29244
• Log P: 3.639367
• 摩尔折射率: 137.4154 cm^3
• 极化性: 51.72934 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: 3.05
• LOG S: -6.41
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6