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

• ChemBase编号: 480080
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c12c(N3CCC(CC3)N(CCc3cn(nc3)C)C)ncnc1sc(c2)C
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1cc(s2)C)CCc1cnn(c1)C
• InChI: InChI=1S/C19H26N6S/c1-14-10-17-18(20-13-21-19(17)26-14)25-8-5-16(6-9-25)23(2)7-4-15-11-22-24(3)12-15/h10-13,16H,4-9H2,1-3H3
• InChIKey: JXOKKPYJJFHYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-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: 0
• LogD (pH = 5.5): -0.29207885
• LogD (pH = 7.4): 0.9852901
• Log P: 3.109385
• 摩尔折射率: 119.5355 cm^3
• 极化性: 40.565723 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.07
• LOG S: -2.66
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5