2-(4-methylphenyl)-5-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}pyrimidin-4-ol

• ChemBase ID: 456172
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: c1(C(=O)N2CCC(Nc3ncccn3)CC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C21H22N6O2/c1-14-3-5-15(6-4-14)18-24-13-17(19(28)26-18)20(29)27-11-7-16(8-12-27)25-21-22-9-2-10-23-21/h2-6,9-10,13,16H,7-8,11-12H2,1H3,(H,22,23,25)(H,24,26,28)
• InChIKey: YSNKYIJFYPRNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-5-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}pyrimidin-4-ol
• IUPAC Traditional name: 2-(4-methylphenyl)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(4-methylphenyl)-5-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.787543
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.178483
• LogD (pH = 7.4): 3.1814933
• Log P: 3.1817074
• Molar Refractivity: 122.6659 cm^3
• Polarizability: 41.453316 Å^3
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.49
• LOG S: -3.32
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 4