6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 742998
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c12c(sc(c1C)C(=O)N1CCC(c3c(cn[nH]3)CC)CC1)ncn(c2=O)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C19H23N5O2S/c1-4-12-9-21-22-15(12)13-5-7-24(8-6-13)19(26)16-11(2)14-17(27-16)20-10-23(3)18(14)25/h9-10,13H,4-8H2,1-3H3,(H,21,22)
• InChIKey: DAXWBHHHRAGNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.213942
• LogD (pH = 7.4): 2.2141175
• Log P: 2.2141197
• 摩尔折射率: 107.8286 cm^3
• 极化性: 38.665672 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.6
• LOG S: -3.38
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3