N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 521777
• 分子式: C13H17F3N4O
• 平均质量: 302.2954896
• 单一同位素质量: 302.13544584
• SMILES: c1(N2CC(C(=O)NC)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CNC(=O)C1CCN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H17F3N4O/c1-17-11(21)9-4-7-20(8-9)12-18-6-3-10(19-12)2-5-13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3,(H,17,21)
• InChIKey: CGFXMCIZZFHTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
• 别名: N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.590262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4943111
• LogD (pH = 7.4): 1.504256
• Log P: 1.5043844
• 摩尔折射率: 72.0454 cm^3
• 极化性: 26.07753 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4