2-(2-methylpropyl)-6-{6-methylthieno[2,3-d]pyrimidin-4-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 619142
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c12c(N3Cc4c(nc(nc4)CC(C)C)C3)ncnc1sc(c2)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ncnc2c1cc(s2)C)C
• InChI: InChI=1S/C17H19N5S/c1-10(2)4-15-18-6-12-7-22(8-14(12)21-15)16-13-5-11(3)23-17(13)20-9-19-16/h5-6,9-10H,4,7-8H2,1-3H3
• InChIKey: AATRGDXSQSYPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-6-{6-methylthieno[2,3-d]pyrimidin-4-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-(2-methylpropyl)-6-{6-methylthieno[2,3-d]pyrimidin-4-yl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 4-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-methylthieno[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): 4.267443
• LogD (pH = 7.4): 4.275949
• Log P: 4.2760587
• 摩尔折射率: 93.5236 cm^3
• 极化性: 34.99234 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: 2.3
• LOG S: -3.54
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3