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

• ChemBase编号: 542706
• 分子式: C20H28N6S
• 平均质量: 384.54152
• 单一同位素质量: 384.20961593
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NCc2cn(nc2)CCC)CC1
• Canonical SMILES: CCCn1ncc(c1)CNC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C20H28N6S/c1-4-7-26-12-16(11-24-26)10-21-17-5-8-25(9-6-17)19-18-14(2)15(3)27-20(18)23-13-22-19/h11-13,17,21H,4-10H2,1-3H3
• InChIKey: COAWFGRKOUVLLS-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-[(1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[(1-propylpyrazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.718802
• LogD (pH = 7.4): 2.0667942
• Log P: 3.8304276
• 摩尔折射率: 123.7996 cm^3
• 极化性: 42.397396 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.53
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6