1-(3-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propyl)piperidine-3-carboxamide

• ChemBase编号: 521652
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c12c(=O)n(cnc1scc2C)CCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCn1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C16H22N4O2S/c1-11-9-23-15-13(11)16(22)20(10-18-15)7-3-6-19-5-2-4-12(8-19)14(17)21/h9-10,12H,2-8H2,1H3,(H2,17,21)
• InChIKey: NCYJLTKGXJOPPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.034435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.294465
• LogD (pH = 7.4): -0.70233154
• Log P: 0.90895694
• 摩尔折射率: 92.0376 cm^3
• 极化性: 34.04713 Å^3
• 极化表面积: 79.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.5
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5