1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 778632
• 分子式: C21H21N5S
• 平均质量: 375.48994
• 单一同位素质量: 375.1517667
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)c2[nH]ncc2c2ccccc2)c2c(n1)scc2
• InChI: InChI=1S/C21H21N5S/c1-14-23-20(17-9-12-27-21(17)24-14)26-10-7-16(8-11-26)19-18(13-22-25-19)15-5-3-2-4-6-15/h2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,22,25)
• InChIKey: FKYYZPOGXKUZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 2-methyl-4-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.457037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.514698
• LogD (pH = 7.4): 4.622283
• Log P: 4.623846
• 摩尔折射率: 110.9452 cm^3
• 极化性: 42.720646 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.59
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3