9-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase ID: 436127
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N1CC2(OCC1)CCCC2
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H30N4O2/c1-2-24-13-17-21-16-6-10-20-9-5-15(16)18(22-17)23-11-12-25-19(14-23)7-3-4-8-19/h20H,2-14H2,1H3
• InChIKey: DJUXIKQHCGEZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC Traditional name: 9-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-6-oxa-9-azaspiro[4.5]decane
• Synonyms: 2-(ethoxymethyl)-4-(6-oxa-9-azaspiro[4.5]dec-9-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0781419
• LogD (pH = 7.4): 0.12618166
• Log P: 2.1983469
• Molar Refractivity: 99.4029 cm^3
• Polarizability: 37.867554 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -1.89
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4