6-(morpholin-4-yl)-N4-(oxan-4-ylmethyl)pyrimidine-2,4-diamine

• ChemBase ID: 407734
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: n1c(cc(nc1N)NCC1CCOCC1)N1CCOCC1
• Canonical SMILES: Nc1nc(NCC2CCOCC2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C14H23N5O2/c15-14-17-12(16-10-11-1-5-20-6-2-11)9-13(18-14)19-3-7-21-8-4-19/h9,11H,1-8,10H2,(H3,15,16,17,18)
• InChIKey: KOIBZIXNASDCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)-N4-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(morpholin-4-yl)-N4-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
• Synonyms: 6-morpholin-4-yl-N~4~-(tetrahydro-2H-pyran-4-ylmethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.049406
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.50167596
• LogD (pH = 7.4): 0.7343886
• Log P: 0.872619
• Molar Refractivity: 84.9861 cm^3
• Polarizability: 30.332624 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.45
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 4