5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase ID: 541192
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N1C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O2/c1-12-5-7-13(8-6-12)16-20-11-15(17(23)21-16)18(24)22-9-3-2-4-14(22)10-19/h5-8,11,14H,2-4,9-10,19H2,1H3,(H,20,21,23)
• InChIKey: PTHLTSXXQNLVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.794174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.117116295
• LogD (pH = 7.4): 1.4361435
• Log P: 3.079389
• Molar Refractivity: 104.1028 cm^3
• Polarizability: 35.86833 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -2.44
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3