4-hydroxy-2-(3-methylphenyl)-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 681708
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1c(c(C(=O)NCCc2ncccc2)cnc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C19H18N4O2/c1-13-5-4-6-14(11-13)17-22-12-16(19(25)23-17)18(24)21-10-8-15-7-2-3-9-20-15/h2-7,9,11-12H,8,10H2,1H3,(H,21,24)(H,22,23,25)
• InChIKey: PACQDASZQNNQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(3-methylphenyl)-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-(3-methylphenyl)-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-(3-methylphenyl)-N-(2-pyridin-2-ylethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.792432
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7057478
• LogD (pH = 7.4): 3.7492533
• Log P: 3.750018
• Molar Refractivity: 106.077 cm^3
• Polarizability: 36.39976 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -2.29
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5