N,N-diethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 491109
• 分子式: C13H19F3N4
• 平均质量: 288.3119696
• 单一同位素质量: 288.15618129
• SMILES: c1(N2CC(CC2)N(CC)CC)nc(C(F)(F)F)ccn1
• Canonical SMILES: CCN(C1CCN(C1)c1nccc(n1)C(F)(F)F)CC
• InChI: InChI=1S/C13H19F3N4/c1-3-19(4-2)10-6-8-20(9-10)12-17-7-5-11(18-12)13(14,15)16/h5,7,10H,3-4,6,8-9H2,1-2H3
• InChIKey: NYJFVPNFBFSJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60172826
• LogD (pH = 7.4): 0.6916379
• Log P: 2.7807264
• 摩尔折射率: 72.7815 cm^3
• 极化性: 26.318651 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 2.75
• LOG S: -2.79
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5