2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 467304
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: n1c([nH]nc1CC)SCC(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H18N6OS/c1-2-15-21-18(23-22-15)26-11-16(25)24-9-13-8-19-17(20-14(13)10-24)12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3,(H,21,22,23)
• InChIKey: TVLARCMUIOOISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 6-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.246327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0747595
• LogD (pH = 7.4): 3.0194411
• Log P: 3.0755436
• 摩尔折射率: 112.9712 cm^3
• 极化性: 38.85091 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 2.33
• LOG S: -3.86
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5