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

• ChemBase ID: 827684
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1c(nccc1c1ncccc1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C18H23N5O/c24-17(22-14-6-2-1-3-7-14)10-13-21-18-20-12-9-16(23-18)15-8-4-5-11-19-15/h4-5,8-9,11-12,14H,1-3,6-7,10,13H2,(H,22,24)(H,20,21,23)
• InChIKey: IWEBYUGLBVGJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}propanamide
• Synonyms: N~1~-cyclohexyl-N~3~-[4-(2-pyridinyl)-2-pyrimidinyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3312054
• LogD (pH = 7.4): 2.3335235
• Log P: 2.3335533
• Molar Refractivity: 93.6145 cm^3
• Polarizability: 36.794056 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.48
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6