6-[(5-acetylthiophen-3-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 702610
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1cc(sc1)C(=O)C)C)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C15H17N3O2S/c1-9(19)14-4-11(8-21-14)5-18-6-12-13(7-18)16-10(2)17(3)15(12)20/h4,8H,5-7H2,1-3H3
• InChIKey: LYJCIRILTCGAEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913738
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26748383
• LogD (pH = 7.4): 0.40479556
• Log P: 0.40685982
• 摩尔折射率: 83.1118 cm^3
• 极化性: 31.093204 Å^3
• 极化表面积: 52.98 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: 0.95
• LOG S: -2.22
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3