4-propyl-5-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrimidine

• ChemBase编号: 662278
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n12c(nnc1CCN(C(=O)c1c(ncnc1)CCC)CC2)Cc1cnccc1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C20H23N7O/c1-2-4-17-16(13-22-14-23-17)20(28)26-8-6-18-24-25-19(27(18)10-9-26)11-15-5-3-7-21-12-15/h3,5,7,12-14H,2,4,6,8-11H2,1H3
• InChIKey: WPLHKRDXQLULGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-5-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrimidine
• IUPAC传统名: 4-propyl-5-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrimidine
• 别名: 7-[(4-propylpyrimidin-5-yl)carbonyl]-3-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21464823
• LogD (pH = 7.4): 0.36931685
• Log P: 0.37181643
• 摩尔折射率: 107.1569 cm^3
• 极化性: 39.464287 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.56
• LOG S: -1.48
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5