2,3-dimethyl-6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 861353
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c12c(=O)n(c(nc1CN(c1c3c(nc(n1)C)ccs3)C2)C)C
• Canonical SMILES: Cc1nc2ccsc2c(n1)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C15H15N5OS/c1-8-16-11-4-5-22-13(11)14(17-8)20-6-10-12(7-20)18-9(2)19(3)15(10)21/h4-5H,6-7H2,1-3H3
• InChIKey: LEWFPJHPAZSOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-(2-methylthieno[3,2-d]pyrimidin-4-yl)-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8349103
• LogD (pH = 7.4): 1.8895226
• Log P: 1.8902655
• 摩尔折射率: 86.2753 cm^3
• 极化性: 32.592175 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.79
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 1