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

• ChemBase编号: 441288
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Cc1nc(N2CCCC(C2)c2ccn[nH]2)c2c(n1)scc2
• InChI: InChI=1S/C15H17N5S/c1-10-17-14(12-5-8-21-15(12)18-10)20-7-2-3-11(9-20)13-4-6-16-19-13/h4-6,8,11H,2-3,7,9H2,1H3,(H,16,19)
• InChIKey: VXFHFPKEYLKKMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9041007
• LogD (pH = 7.4): 3.0106635
• Log P: 3.0122092
• 摩尔折射率: 85.7102 cm^3
• 极化性: 31.760395 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.37
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2