(1s,4s)-N1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclohexane-1,4-diamine

• ChemBase ID: 407179
• Molecular Formular: C13H19F3N4
• Molecular Mass: 288.3119696
• Monoisotopic Mass: 288.15618129
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H19F3N4/c14-13(15,16)7-5-11-6-8-18-12(20-11)19-10-3-1-9(17)2-4-10/h6,8-10H,1-5,7,17H2,(H,18,19,20)/t9-,10+
• InChIKey: YDGFPJBJSQADCM-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-N1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
• IUPAC Traditional name: (1s,4s)-N1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
• Synonyms: cis-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclohexane-1,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.386648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0690024
• LogD (pH = 7.4): -0.76808345
• Log P: 1.973606
• Molar Refractivity: 71.806 cm^3
• Polarizability: 26.2576 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: 1.66
• LOG S: -1.71
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4