4-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 450816
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1c(c(C(=O)N[C@H](c2cc(OC)ccc2)C)cnc1c1cnccc1)O
• Canonical SMILES: COc1cccc(c1)[C@@H](NC(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C19H18N4O3/c1-12(13-5-3-7-15(9-13)26-2)22-18(24)16-11-21-17(23-19(16)25)14-6-4-8-20-10-14/h3-12H,1-2H3,(H,22,24)(H,21,23,25)/t12-/m0/s1
• InChIKey: GFFSUYNEYDVRRF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.74725
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1067493
• LogD (pH = 7.4): 3.1144383
• Log P: 3.1147306
• Molar Refractivity: 107.7406 cm^3
• Polarizability: 37.161457 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 2.57
• LOG S: -3.95