N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 675879
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NCc2c([nH]nc2C)C)CC1
• Canonical SMILES: Cc1[nH]nc(c1CNC1CCN(CC1)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C19H26N6S/c1-11-14(4)26-19-17(11)18(21-10-22-19)25-7-5-15(6-8-25)20-9-16-12(2)23-24-13(16)3/h10,15,20H,5-9H2,1-4H3,(H,23,24)
• InChIKey: SSKXOIMEOMRYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.049425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.020132903
• LogD (pH = 7.4): 1.2956629
• Log P: 3.1583526
• 摩尔折射率: 109.0522 cm^3
• 极化性: 40.47853 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.44
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4