5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine

• ChemBase ID: 660075
• Molecular Formular: C19H22F2N4O
• Molecular Mass: 360.4009864
• Monoisotopic Mass: 360.17616778
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N4O/c1-12-15(10-23-19(22)24-12)18(26)25-8-2-3-14(11-25)5-4-13-6-7-16(20)17(21)9-13/h6-7,9-10,14H,2-5,8,11H2,1H3,(H2,22,23,24)
• InChIKey: MFSACYJZBDDEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• Synonyms: 5-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.993673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8506327
• LogD (pH = 7.4): 2.8526168
• Log P: 2.8526423
• Molar Refractivity: 97.1754 cm^3
• Polarizability: 35.355732 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.95
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4