1-methyl-5-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}piperidin-2-one

• ChemBase编号: 608539
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(=O)n(cnc2c1c(cs2)C)C1CN(C(=O)CC1)C
• Canonical SMILES: O=C1CCC(CN1C)n1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C13H15N3O2S/c1-8-6-19-12-11(8)13(18)16(7-14-12)9-3-4-10(17)15(2)5-9/h6-7,9H,3-5H2,1-2H3
• InChIKey: UMSSDCOEXOGRKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}piperidin-2-one
• IUPAC传统名: 1-methyl-5-{5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}piperidin-2-one
• 别名: 5-methyl-3-(1-methyl-6-oxopiperidin-3-yl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9398135
• LogD (pH = 7.4): 0.9405763
• Log P: 0.9405861
• 摩尔折射率: 73.9588 cm^3
• 极化性: 27.028538 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.59
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1