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

• ChemBase编号: 748151
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: N1(C(=O)CSc2nc3c([nH]2)ccc(c3)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CSc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C18H19N5OS/c1-3-16-19-7-12-8-23(9-15(12)20-16)17(24)10-25-18-21-13-5-4-11(2)6-14(13)22-18/h4-7H,3,8-10H2,1-2H3,(H,21,22)
• InChIKey: QGYGXRXNAQHQEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.663232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8255444
• LogD (pH = 7.4): 2.8762832
• Log P: 2.8771791
• 摩尔折射率: 98.6503 cm^3
• 极化性: 38.722416 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.35
• LOG S: -3.78
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4