2,3-dimethyl-6-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 585781
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1nc(cs1)C(C)C)C2)C)C
• Canonical SMILES: CC(c1csc(n1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C15H18N4O2S/c1-8(2)12-7-22-13(17-12)15(21)19-5-10-11(6-19)16-9(3)18(4)14(10)20/h7-8H,5-6H2,1-4H3
• InChIKey: QHAFQXNTVHMPKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(4-isopropyl-1,3-thiazole-2-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70415515
• LogD (pH = 7.4): 0.7041565
• Log P: 0.7041565
• 摩尔折射率: 84.6267 cm^3
• 极化性: 31.445314 Å^3
• 极化表面积: 65.87 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.61
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2