N-(1-cycloheptylpiperidin-3-yl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 434665
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c12c(c(c(s1)C(=O)NC1CN(C3CCCCCC3)CCC1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H28N4O2S/c1-13-16-18(25)21-12-22-20(16)27-17(13)19(26)23-14-7-6-10-24(11-14)15-8-4-2-3-5-9-15/h12,14-15H,2-11H2,1H3,(H,23,26)(H,21,22,25)
• InChIKey: ZKMGYBLQOVPPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.827241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06449889
• LogD (pH = 7.4): 1.7551047
• Log P: 2.870607
• 摩尔折射率: 108.811 cm^3
• 极化性: 40.469387 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 3.25
• LOG S: -4.81
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3