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

• ChemBase编号: 767379
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H20N6S/c1-10-11(2)24-16-14(10)15(20-9-21-16)23-7-4-12(5-8-23)13-3-6-19-17(18)22-13/h3,6,9,12H,4-5,7-8H2,1-2H3,(H2,18,19,22)
• InChIKey: UAKIGCUAVUHWSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.75361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.454632
• LogD (pH = 7.4): 3.4820707
• Log P: 3.4824278
• 摩尔折射率: 98.553 cm^3
• 极化性: 36.060703 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.75
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 2