2-{[2-amino-6-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase ID: 764152
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: n1c(N2Cc3c(OCCC2)c(OC)ccc3)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C17H23N5O3/c1-24-13-5-2-4-12-11-22(7-3-9-25-16(12)13)15-10-14(19-6-8-23)20-17(18)21-15/h2,4-5,10,23H,3,6-9,11H2,1H3,(H3,18,19,20,21)
• InChIKey: MHRSHRPNRWNTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-amino-6-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino}ethanol
• Synonyms: 2-{[2-amino-6-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)pyrimidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570984
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.08273373
• LogD (pH = 7.4): 1.143965
• Log P: 1.276796
• Molar Refractivity: 99.3458 cm^3
• Polarizability: 35.71001 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.63
• LOG S: -3.96
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 5