4-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 844867
• Molecular Formular: C19H23F2N5O
• Molecular Mass: 375.4156264
• Monoisotopic Mass: 375.18706682
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H23F2N5O/c1-11(2)16-9-17(25-19(22)24-16)18(27)26-7-3-4-13(10-26)23-12-5-6-14(20)15(21)8-12/h5-6,8-9,11,13,23H,3-4,7,10H2,1-2H3,(H2,22,24,25)
• InChIKey: KXQYEMZAUVEBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}-6-isopropylpyrimidin-2-amine
• Synonyms: 4-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}carbonyl)-6-isopropyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.131147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.970689
• LogD (pH = 7.4): 2.9836307
• Log P: 2.983798
• Molar Refractivity: 101.5882 cm^3
• Polarizability: 36.595104 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -5.19
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3