(1R,3R)-N1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine

• ChemBase ID: 464521
• Molecular Formular: C12H17F3N4
• Molecular Mass: 274.2853896
• Monoisotopic Mass: 274.14053122
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H17F3N4/c13-12(14,15)5-3-9-4-6-17-11(18-9)19-10-2-1-8(16)7-10/h4,6,8,10H,1-3,5,7,16H2,(H,17,18,19)/t8-,10-/m1/s1
• InChIKey: QPSHPBPVYHXPQW-PSASIEDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R)-N1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine
• IUPAC Traditional name: (1R,3R)-N1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine
• Synonyms: (1R*,3R*)-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.32202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5787469
• LogD (pH = 7.4): -1.0492586
• Log P: 1.4562434
• Molar Refractivity: 67.1614 cm^3
• Polarizability: 24.446095 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -1.09
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4