5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 849760
• Molecular Formular: C21H26F2N4O
• Molecular Mass: 388.4541464
• Monoisotopic Mass: 388.20746791
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C21H26F2N4O/c1-14(2)26-21-24-11-17(12-25-21)20(28)27-9-3-4-16(13-27)6-5-15-7-8-18(22)19(23)10-15/h7-8,10-12,14,16H,3-6,9,13H2,1-2H3,(H,24,25,26)
• InChIKey: QLPCQTVJHYMQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-N-isopropylpyrimidin-2-amine
• Synonyms: 5-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-N-isopropyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.796278
• LogD (pH = 7.4): 3.796358
• Log P: 3.796359
• Molar Refractivity: 107.2447 cm^3
• Polarizability: 39.088116 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.42
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6