7-(furan-3-ylmethyl)-N4-[2-(1H-pyrrol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 624589
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1c(c2c(nc1N)CCN(Cc1cocc1)CC2)NCCn1cccc1
• Canonical SMILES: Nc1nc(NCCn2cccc2)c2c(n1)CCN(CC2)Cc1ccoc1
• InChI: InChI=1S/C19H24N6O/c20-19-22-17-4-10-25(13-15-5-12-26-14-15)9-3-16(17)18(23-19)21-6-11-24-7-1-2-8-24/h1-2,5,7-8,12,14H,3-4,6,9-11,13H2,(H3,20,21,22,23)
• InChIKey: JVRAMPPNEFMFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(furan-3-ylmethyl)-N4-[2-(1H-pyrrol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: 7-(furan-3-ylmethyl)-N4-[2-(pyrrol-1-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: 7-(3-furylmethyl)-N~4~-[2-(1H-pyrrol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.596516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7735736
• LogD (pH = 7.4): 1.3696089
• Log P: 2.2366009
• Molar Refractivity: 104.776 cm^3
• Polarizability: 38.025806 Å^3
• Polar Surface Area: 85.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -3.0
• Polar Surface Area: 85.14 Å^2
• Rotatable Bonds: 6