N-cyclohexyl-3-{[4-hydroxy-2-(pyridin-2-yl)pyrimidin-5-yl]formamido}propanamide

• ChemBase ID: 707976
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1c(c(C(=O)NCCC(=O)NC2CCCCC2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C19H23N5O3/c25-16(23-13-6-2-1-3-7-13)9-11-21-18(26)14-12-22-17(24-19(14)27)15-8-4-5-10-20-15/h4-5,8,10,12-13H,1-3,6-7,9,11H2,(H,21,26)(H,23,25)(H,22,24,27)
• InChIKey: OZWTWLOJSSKCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[4-hydroxy-2-(pyridin-2-yl)pyrimidin-5-yl]formamido}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[4-hydroxy-2-(pyridin-2-yl)pyrimidin-5-yl]formamido}propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.622378
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.416692
• LogD (pH = 7.4): 2.4164748
• Log P: 2.4167278
• Molar Refractivity: 110.3911 cm^3
• Polarizability: 38.4529 Å^3
• Polar Surface Area: 117.1 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: 1.32
• LOG S: -3.02
• Polar Surface Area: 117.1 Å^2
• Rotatable Bonds: 6