5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 690913
• Molecular Formular: C21H26F2N4O
• Molecular Mass: 388.4541464
• Monoisotopic Mass: 388.20746791
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F)C
• InChI: InChI=1S/C21H26F2N4O/c1-14(2)26-21-24-11-16(12-25-21)20(28)27-10-4-5-15(13-27)8-9-17-18(22)6-3-7-19(17)23/h3,6-7,11-12,14-15H,4-5,8-10,13H2,1-2H3,(H,24,25,26)
• InChIKey: ULBNJUIBOGIRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-N-isopropylpyrimidin-2-amine
• Synonyms: 5-({3-[2-(2,6-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: 39.093296 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: 2.93
• LOG S: -4.53
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6