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

• ChemBase编号: 339924
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12c(N3CCC(CC3)NCCn3ncc(c3)C)ncnc1sc(c2)C
• Canonical SMILES: Cc1cc2c(s1)ncnc2N1CCC(CC1)NCCn1ncc(c1)C
• InChI: InChI=1S/C18H24N6S/c1-13-10-22-24(11-13)8-5-19-15-3-6-23(7-4-15)17-16-9-14(2)25-18(16)21-12-20-17/h9-12,15,19H,3-8H2,1-2H3
• InChIKey: GSQQXOZLPWZJSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19259134
• LogD (pH = 7.4): 0.630738
• Log P: 3.028345
• 摩尔折射率: 114.0034 cm^3
• 极化性: 38.72624 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.73
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5