5,6-dimethyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]thieno[2,3-d]pyrimidine

• ChemBase编号: 321408
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c12c(sc(c2C)C)ncnc1N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C18H21N5S/c1-10(2)5-15-19-6-13-7-23(8-14(13)22-15)17-16-11(3)12(4)24-18(16)21-9-20-17/h6,9-10H,5,7-8H2,1-4H3
• InChIKey: PXUARNHUYBSCDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]thieno[2,3-d]pyrimidine
• IUPAC传统名: 5,6-dimethyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]thieno[2,3-d]pyrimidine
• 别名: 4-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-5,6-dimethylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.77006
• LogD (pH = 7.4): 4.7757916
• Log P: 4.7758656
• 摩尔折射率: 98.5648 cm^3
• 极化性: 36.74911 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.03
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3