6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 328968
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c12c(sc(c1C)C(=O)N1Cc3c(nc(nc3)CC)C1)ncn(c2=O)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C17H17N5O2S/c1-4-12-18-5-10-6-22(7-11(10)20-12)17(24)14-9(2)13-15(25-14)19-8-21(3)16(13)23/h5,8H,4,6-7H2,1-3H3
• InChIKey: OKDFEWJTEJIODE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.336328
• LogD (pH = 7.4): 1.3364364
• Log P: 1.3364378
• 摩尔折射率: 96.3195 cm^3
• 极化性: 34.56607 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.77
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 2