1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3-(1H-pyrazol-5-yl)piperidine

• ChemBase编号: 575245
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c12c(N3CC(c4[nH]ncc4)CCC3)ncnc2c(cs1)C
• Canonical SMILES: Cc1csc2c1ncnc2N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C15H17N5S/c1-10-8-21-14-13(10)16-9-17-15(14)20-6-2-3-11(7-20)12-4-5-18-19-12/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,18,19)
• InChIKey: ARYJOJXEKWSXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3-(1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3-(2H-pyrazol-3-yl)piperidine
• 别名: 7-methyl-4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[3,2-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.356854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9809191
• LogD (pH = 7.4): 2.9864397
• Log P: 2.9865108
• 摩尔折射率: 85.8024 cm^3
• 极化性: 32.408417 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: 3.42
• LOG S: -4.3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2