4-[7-butyl-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine

• ChemBase ID: 367388
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC2)CCCC)N1CCOCC1
• Canonical SMILES: CCCCN1CCc2c(CC1)c(nc(n2)COCC)N1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-3-5-8-22-9-6-16-17(7-10-22)20-18(15-24-4-2)21-19(16)23-11-13-25-14-12-23/h3-15H2,1-2H3
• InChIKey: LBVAUVQDJFZVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-butyl-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• IUPAC Traditional name: 4-[7-butyl-2-(ethoxymethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• Synonyms: 7-butyl-2-(ethoxymethyl)-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.33591336
• LogD (pH = 7.4): 1.3921489
• Log P: 2.788116
• Molar Refractivity: 102.2684 cm^3
• Polarizability: 38.59277 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.31
• LOG S: -2.71
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7