N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-4-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 792956
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: n1c(nccc1C(C)C)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: CC(c1ccnc(n1)NCC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C18H30N4O/c1-15(2)16-6-9-19-17(21-16)20-14-18(7-4-3-5-8-18)22-10-12-23-13-11-22/h6,9,15H,3-5,7-8,10-14H2,1-2H3,(H,19,20,21)
• InChIKey: YSHVUHMUABPFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-4-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidin-2-amine
• Synonyms: 4-isopropyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.117491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1201327
• LogD (pH = 7.4): 2.7529194
• Log P: 3.0993752
• Molar Refractivity: 94.6524 cm^3
• Polarizability: 36.141926 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -3.06
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5