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

• ChemBase编号: 376609
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n12c(nnc1CCc1ccccc1)CCN(c1cc(ncn1)CC)CC2
• Canonical SMILES: CCc1ncnc(c1)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-2-17-14-20(22-15-21-17)25-11-10-19-24-23-18(26(19)13-12-25)9-8-16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3
• InChIKey: UIRDAKUAXZMRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine
• IUPAC传统名: 4-ethyl-6-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine
• 别名: 7-(6-ethylpyrimidin-4-yl)-3-(2-phenylethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5377746
• LogD (pH = 7.4): 2.9837873
• Log P: 2.9939978
• 摩尔折射率: 105.1841 cm^3
• 极化性: 38.407513 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.69
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5