4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5,6-dimethylthieno[2,3-d]pyrimidine

• ChemBase编号: 363847
• 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)C(C)(C)C)C1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H21N5S/c1-10-11(2)24-16-14(10)15(20-9-21-16)23-7-12-6-19-17(18(3,4)5)22-13(12)8-23/h6,9H,7-8H2,1-5H3
• InChIKey: VLIGNYFNXJXPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5,6-dimethylthieno[2,3-d]pyrimidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5,6-dimethylthieno[2,3-d]pyrimidine
• 别名: 4-(2-tert-butyl-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

• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.168497
• LogD (pH = 7.4): 5.1741977
• Log P: 5.174271
• 摩尔折射率: 98.4907 cm^3
• 极化性: 36.748444 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.88
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2