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

• ChemBase编号: 574157
• 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(N(Cc2cn(nc2)C)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1c(C)c(s2)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H26N6S/c1-13-14(2)26-19-17(13)18(20-12-21-19)25-7-5-16(6-8-25)23(3)10-15-9-22-24(4)11-15/h9,11-12,16H,5-8,10H2,1-4H3
• InChIKey: FWWUCMDTEYFGEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27900705
• LogD (pH = 7.4): 1.981271
• Log P: 3.3341453
• 摩尔折射率: 119.8217 cm^3
• 极化性: 40.55649 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.37
• LOG S: -2.92
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4