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

• ChemBase编号: 658116
• 分子式: C15H19N5OS2
• 平均质量: 349.47426
• 单一同位素质量: 349.10310225
• SMILES: N1(C(=O)CSc2sc(nn2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H19N5OS2/c1-9-18-19-14(23-9)22-8-12(21)20-6-10-5-16-13(15(2,3)4)17-11(10)7-20/h5H,6-8H2,1-4H3
• InChIKey: ZRVBGYRVUXEICS-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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: 2-tert-butyl-6-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.645788
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9144266
• LogD (pH = 7.4): 1.9144642
• Log P: 1.9144647
• 摩尔折射率: 93.546 cm^3
• 极化性: 35.072247 Å^3
• 极化表面积: 71.87 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: 1.49
• LOG S: -3.02
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4