4-hydroxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 569454
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: n1c(c(C(=O)NCCNc2ncccc2C)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCNc1ncccc1C
• InChI: InChI=1S/C18H18N6O2/c1-12-5-4-8-20-15(12)21-9-10-22-17(25)13-11-23-16(24-18(13)26)14-6-2-3-7-19-14/h2-8,11H,9-10H2,1H3,(H,20,21)(H,22,25)(H,23,24,26)
• InChIKey: LHLVALGNPDCYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6247425
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.462781
• LogD (pH = 7.4): 2.630258
• Log P: 2.8053474
• Molar Refractivity: 109.3546 cm^3
• Polarizability: 36.668823 Å^3
• Polar Surface Area: 112.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.53
• LOG S: -3.06
• Polar Surface Area: 112.92 Å^2
• Rotatable Bonds: 6