2-methyl-4-(4-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}phenyl)butan-2-ol

• ChemBase ID: 520449
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(N1CCC(Nc2ncccn2)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C21H28N4O2/c1-21(2,27)11-8-16-4-6-17(7-5-16)19(26)25-14-9-18(10-15-25)24-20-22-12-3-13-23-20/h3-7,12-13,18,27H,8-11,14-15H2,1-2H3,(H,22,23,24)
• InChIKey: MBODLWBVSYCJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{4-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(4-{[4-(2-pyrimidinylamino)-1-piperidinyl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.962018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9689631
• LogD (pH = 7.4): 1.9721653
• Log P: 1.9722064
• Molar Refractivity: 108.4838 cm^3
• Polarizability: 40.33391 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.98
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6