N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 653246
• Molecular Formular: C17H23F3N4O
• Molecular Mass: 356.3859296
• Monoisotopic Mass: 356.18239604
• SMILES: N1(C(=O)C2CC2)CC(CNc2nc(ccn2)CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNc1nccc(n1)CCC(F)(F)F)C1CC1
• InChI: InChI=1S/C17H23F3N4O/c18-17(19,20)7-5-14-6-8-21-16(23-14)22-10-12-2-1-9-24(11-12)15(25)13-3-4-13/h6,8,12-13H,1-5,7,9-11H2,(H,21,22,23)
• InChIKey: RLGJDYJWJKSMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.824786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1878145
• LogD (pH = 7.4): 2.2033875
• Log P: 2.20359
• Molar Refractivity: 89.3055 cm^3
• Polarizability: 32.61917 Å^3
• Polar Surface Area: 58.12 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: 1.85
• LOG S: -3.38
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6