4-cyclopentyl-2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine

• ChemBase编号: 628550
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: n12c(nnc1CCN(c1nc(C3CCCC3)ccn1)CC2)Cc1cnccc1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C21H25N7/c1-2-6-17(5-1)18-7-10-23-21(24-18)27-11-8-19-25-26-20(28(19)13-12-27)14-16-4-3-9-22-15-16/h3-4,7,9-10,15,17H,1-2,5-6,8,11-14H2
• InChIKey: IFHYKUGVBOHHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine
• IUPAC传统名: 4-cyclopentyl-2-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine
• 别名: 7-(4-cyclopentylpyrimidin-2-yl)-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): 2.2173471
• LogD (pH = 7.4): 2.3818538
• Log P: 2.3844829
• 摩尔折射率: 110.033 cm^3
• 极化性: 40.54531 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.79
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4