N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 774790
• Molecular Formular: C14H21F3N4
• Molecular Mass: 302.3385496
• Monoisotopic Mass: 302.17183135
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC[C@@H]1N(CCC1)CC
• Canonical SMILES: CCN1CCC[C@@H]1CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H21F3N4/c1-2-21-9-3-4-12(21)10-19-13-18-8-6-11(20-13)5-7-14(15,16)17/h6,8,12H,2-5,7,9-10H2,1H3,(H,18,19,20)/t12-/m1/s1
• InChIKey: VMABFJXSYZFVKP-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.252515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60668707
• LogD (pH = 7.4): 1.0535473
• Log P: 2.5089529
• Molar Refractivity: 77.4437 cm^3
• Polarizability: 28.072699 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -2.29
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6