N-ethyl-5-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 588553
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c12c(OCCCN(C1)Cc1cnc(nc1)NCC)c(OC)ccc2
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H24N4O2/c1-3-19-18-20-10-14(11-21-18)12-22-8-5-9-24-17-15(13-22)6-4-7-16(17)23-2/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: SHRWELAXKYVARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.006992
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.21871856
• LogD (pH = 7.4): 1.6298716
• Log P: 1.7970697
• Molar Refractivity: 96.5888 cm^3
• Polarizability: 36.148663 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -2.23
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5