5-[(3S)-3-aminopiperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase ID: 497270
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(C(=O)N2C[C@@H](N)CCC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: N[C@H]1CCCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C17H20N4O2/c1-11-4-6-12(7-5-11)15-19-9-14(16(22)20-15)17(23)21-8-2-3-13(18)10-21/h4-7,9,13H,2-3,8,10,18H2,1H3,(H,19,20,22)/t13-/m0/s1
• InChIKey: XIXJSSGAHQFGDU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S)-3-aminopiperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[(3S)-3-aminopiperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• Synonyms: 5-{[(3S)-3-aminopiperidin-1-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.804387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35244012
• LogD (pH = 7.4): 0.795243
• Log P: 2.6228147
• Molar Refractivity: 99.5018 cm^3
• Polarizability: 34.027184 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.03
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2