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

• ChemBase ID: 406199
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c2c(nc(n1)COCC)CCN(Cc1occc1)CC2)N1CC=CC1
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)N1CC=CC1)Cc1ccco1
• InChI: InChI=1S/C20H26N4O2/c1-2-25-15-19-21-18-8-12-23(14-16-6-5-13-26-16)11-7-17(18)20(22-19)24-9-3-4-10-24/h3-6,13H,2,7-12,14-15H2,1H3
• InChIKey: VMKHMQXVZZDUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 1-[2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydropyrrole
• Synonyms: 4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-7-(2-furylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.40760398
• LogD (pH = 7.4): 2.192299
• Log P: 2.9674265
• Molar Refractivity: 104.6734 cm^3
• Polarizability: 38.590168 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -2.57
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6