N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 355895
• Molecular Formular: C16H23F3N4O
• Molecular Mass: 344.3752296
• Monoisotopic Mass: 344.18239604
• SMILES: c1(N[C@@H]2[C@@H](N3CCCCC3)COC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N[C@H]1COC[C@@H]1N1CCCCC1)(F)F
• InChI: InChI=1S/C16H23F3N4O/c17-16(18,19)6-4-12-5-7-20-15(21-12)22-13-10-24-11-14(13)23-8-2-1-3-9-23/h5,7,13-14H,1-4,6,8-11H2,(H,20,21,22)/t13-,14-/m0/s1
• InChIKey: CMGAWYZGKMPYFR-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.018150525
• LogD (pH = 7.4): 1.7768769
• Log P: 2.4379802
• Molar Refractivity: 86.0408 cm^3
• Polarizability: 31.762571 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -3.32
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5