2-cyclopropyl-4-hydroxy-N-[(2-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 856338
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: n1c(c(C(=O)NC(c2c(C)cccc2)c2ccncc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C21H20N4O2/c1-13-4-2-3-5-16(13)18(14-8-10-22-11-9-14)24-20(26)17-12-23-19(15-6-7-15)25-21(17)27/h2-5,8-12,15,18H,6-7H2,1H3,(H,24,26)(H,23,25,27)
• InChIKey: PSDVMLHMYSVUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.889222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.951379
• LogD (pH = 7.4): 4.0568123
• Log P: 4.058536
• Molar Refractivity: 102.7951 cm^3
• Polarizability: 38.591167 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: 2.88
• LOG S: -2.99
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5