N-[2-(pyrrolidine-1-sulfonyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 696168
• 分子式: C13H19F3N4O2S
• 平均质量: 352.3757696
• 单一同位素质量: 352.11808153
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)NCCS(=O)(=O)N1CCCC1)(F)F
• InChI: InChI=1S/C13H19F3N4O2S/c14-13(15,16)5-3-11-4-6-17-12(19-11)18-7-10-23(21,22)20-8-1-2-9-20/h4,6H,1-3,5,7-10H2,(H,17,18,19)
• InChIKey: PJLLZNOIJZWQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.172801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9510739
• LogD (pH = 7.4): 0.96630234
• Log P: 0.96650016
• 摩尔折射率: 81.0209 cm^3
• 极化性: 30.253256 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.61
• LOG S: -3.14
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6