(2S)-3-cyclohexyl-2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)propan-1-ol

• ChemBase编号: 704634
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: n1c(N2CCC(N[C@@H](CC3CCCCC3)CO)CC2)ccnc1SC
• Canonical SMILES: OC[C@@H](NC1CCN(CC1)c1ccnc(n1)SC)CC1CCCCC1
• InChI: InChI=1S/C19H32N4OS/c1-25-19-20-10-7-18(22-19)23-11-8-16(9-12-23)21-17(14-24)13-15-5-3-2-4-6-15/h7,10,15-17,21,24H,2-6,8-9,11-14H2,1H3/t17-/m0/s1
• InChIKey: CNIAEDNOZGJRJG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-cyclohexyl-2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)propan-1-ol
• IUPAC传统名: (2S)-3-cyclohexyl-2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)propan-1-ol
• 别名: (2S)-3-cyclohexyl-2-({1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-yl}amino)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.119683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.018734979
• LogD (pH = 7.4): 0.9514691
• Log P: 3.5535614
• 摩尔折射率: 106.7112 cm^3
• 极化性: 41.06159 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -3.92
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7