N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 772905
• 分子式: C17H25N5S2
• 平均质量: 363.5439
• 单一同位素质量: 363.15513783
• SMILES: c1(nc(sc1C)C)C(NC1CCN(c2nc(ncc2)SC)CC1)C
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C17H25N5S2/c1-11(16-12(2)24-13(3)20-16)19-14-6-9-22(10-7-14)15-5-8-18-17(21-15)23-4/h5,8,11,14,19H,6-7,9-10H2,1-4H3
• InChIKey: OWKKFNDURZPUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-[2-(methylthio)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): 0.43096298
• LogD (pH = 7.4): 2.4262598
• Log P: 3.5054257
• 摩尔折射率: 103.6154 cm^3
• 极化性: 39.170815 Å^3
• 极化表面积: 53.94 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: 2.84
• LOG S: -3.27
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5