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

• ChemBase编号: 764839
• 分子式: C16H20N4OS2
• 平均质量: 348.4862
• 单一同位素质量: 348.10785328
• SMILES: N1(C(=O)CSc2nc(cs2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1csc(n1)SCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H20N4OS2/c1-10-8-22-15(18-10)23-9-13(21)20-6-11-5-17-14(16(2,3)4)19-12(11)7-20/h5,8H,6-7,9H2,1-4H3
• InChIKey: MDNLBOZOZYIKFM-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-1,3-thiazol-2-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-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: 2-tert-butyl-6-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.648237
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9622908
• LogD (pH = 7.4): 2.962366
• Log P: 2.962367
• 摩尔折射率: 93.574 cm^3
• 极化性: 35.898037 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.75
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4