N-cyclohexyl-3-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide

• ChemBase ID: 497028
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCC(=O)NC1CCCCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c24-15-7-4-12-23(13-15)16-8-10-19-18(22-16)20-11-9-17(25)21-14-5-2-1-3-6-14/h8,10,14-15,24H,1-7,9,11-13H2,(H,21,25)(H,19,20,22)
• InChIKey: HMYYAYHTFNQFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide
• Synonyms: N-cyclohexyl-3-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.680426
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.37148702
• LogD (pH = 7.4): 1.443374
• Log P: 1.6102636
• Molar Refractivity: 99.6248 cm^3
• Polarizability: 36.987617 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.38
• LOG S: -3.76
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 6