2-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,3-dihydro-1H-isoindole

• ChemBase ID: 400928
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(N2Cc3c(C2)cccc3)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-2-24-13-18-21-17-8-10-20-9-7-16(17)19(22-18)23-11-14-5-3-4-6-15(14)12-23/h3-6,20H,2,7-13H2,1H3
• InChIKey: YKOOEIXNLPFONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,3-dihydroisoindole
• Synonyms: 4-(1,3-dihydro-2H-isoindol-2-yl)-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38327765
• LogD (pH = 7.4): 0.8219539
• Log P: 2.8929482
• Molar Refractivity: 97.1928 cm^3
• Polarizability: 36.436363 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -2.01
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4