1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(2-methoxyethoxy)piperidine

• ChemBase ID: 442623
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)c1nc(C)nc2c1CCN(CC2)C
• InChI: InChI=1S/C18H30N4O2/c1-14-19-17-7-9-21(2)8-6-16(17)18(20-14)22-10-4-15(5-11-22)24-13-12-23-3/h15H,4-13H2,1-3H3
• InChIKey: XLQBPARHPXBHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(2-methoxyethoxy)piperidine
• IUPAC Traditional name: 1-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(2-methoxyethoxy)piperidine
• Synonyms: 4-[4-(2-methoxyethoxy)piperidin-1-yl]-2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.6373 cm^3
• Polarizability: 36.680473 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1353831
• LogD (pH = 7.4): 0.69820744
• Log P: 1.492425

供应商提供(Chembridge)

• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 0.98
• LOG S: -1.47