N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 672214
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: n1c(N2CCC(NCc3nc(cc(n3)C)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H24N6S/c1-12-10-13(2)21-15(20-12)11-19-14-5-8-23(9-6-14)16-4-7-18-17(22-16)24-3/h4,7,10,14,19H,5-6,8-9,11H2,1-3H3
• InChIKey: CREZPHYXCNQRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1473418
• LogD (pH = 7.4): 2.067036
• Log P: 2.4064057
• 摩尔折射率: 100.2963 cm^3
• 极化性: 37.769066 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.4
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5