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

• ChemBase编号: 514311
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1cnc(nc1)CC)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-2-18-22-14-17(15-23-18)21(28)26-11-10-20-25-24-19(27(20)13-12-26)9-8-16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3
• InChIKey: QTHKILRHZVHPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrimidine
• 别名: 7-[(2-ethylpyrimidin-5-yl)carbonyl]-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): 1.7938174
• LogD (pH = 7.4): 1.7943537
• Log P: 1.7943606
• 摩尔折射率: 109.3467 cm^3
• 极化性: 40.27496 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.49
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5