N-(1-methanesulfonylpiperidin-4-yl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 447134
• 分子式: C13H19F3N4O2S
• 平均质量: 352.3757696
• 单一同位素质量: 352.11808153
• SMILES: S(=O)(=O)(N1CCC(Nc2nc(ccn2)CCC(F)(F)F)CC1)C
• Canonical SMILES: FC(CCc1ccnc(n1)NC1CCN(CC1)S(=O)(=O)C)(F)F
• InChI: InChI=1S/C13H19F3N4O2S/c1-23(21,22)20-8-4-11(5-9-20)19-12-17-7-3-10(18-12)2-6-13(14,15)16/h3,7,11H,2,4-6,8-9H2,1H3,(H,17,18,19)
• InChIKey: PERRKFXYPCIVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[1-(methylsulfonyl)piperidin-4-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.2768135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4020088
• LogD (pH = 7.4): 0.41648716
• Log P: 0.41667512
• 摩尔折射率: 80.7881 cm^3
• 极化性: 30.25321 Å^3
• 极化表面积: 75.19 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: 1.35
• LOG S: -2.92
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4