5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-4-methylpyrimidin-2-amine

• ChemBase ID: 789468
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C17H20N4O3/c1-11-13(9-19-17(18)20-11)16(22)21-7-4-8-24-15-12(10-21)5-3-6-14(15)23-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H2,18,19,20)
• InChIKey: UVLVVKMCFXRALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-4-methylpyrimidin-2-amine
• Synonyms: 5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.989344
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6245215
• LogD (pH = 7.4): 0.6264982
• Log P: 0.6265235
• Molar Refractivity: 91.2674 cm^3
• Polarizability: 33.735844 Å^3
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.24
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 2