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

• ChemBase编号: 711127
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: n1(c(nnc1)SCC(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1)C
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CSc1nncn1C
• InChI: InChI=1S/C15H20N6OS/c1-15(2,3)13-16-5-10-6-21(7-11(10)18-13)12(22)8-23-14-19-17-9-20(14)4/h5,9H,6-8H2,1-4H3
• InChIKey: OGKKLUBGLGXGKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.627903
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1454213
• LogD (pH = 7.4): 1.145579
• Log P: 1.1455809
• 摩尔折射率: 91.8418 cm^3
• 极化性: 34.066452 Å^3
• 极化表面积: 76.8 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: 0.53
• LOG S: -2.08
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4