4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(quinolin-6-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 838242
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: c1(C(=O)N(Cc2cc3c(nccc3)cc2)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C23H20N4O2/c1-15-5-8-17(9-6-15)21-25-13-19(22(28)26-21)23(29)27(2)14-16-7-10-20-18(12-16)4-3-11-24-20/h3-13H,14H2,1-2H3,(H,25,26,28)
• InChIKey: LAFXXYZKKWGLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(quinolin-6-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(quinolin-6-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(quinolin-6-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.786544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.987516
• LogD (pH = 7.4): 5.0230417
• Log P: 5.023697
• Molar Refractivity: 122.8747 cm^3
• Polarizability: 43.93469 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -4.26
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4