2-amino-4-[2-(furan-2-yl)pyrimidin-5-yl]-6,8-dimethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 342171
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c12c(nc(c(c1c1cnc(nc1)c1occc1)C#N)N)C(CN(C2)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)c1ccco1)CN(CC2C)C
• InChI: InChI=1S/C19H18N6O/c1-11-9-25(2)10-14-16(13(6-20)18(21)24-17(11)14)12-7-22-19(23-8-12)15-4-3-5-26-15/h3-5,7-8,11H,9-10H2,1-2H3,(H2,21,24)
• InChIKey: FBEVSWIKEGTTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(furan-2-yl)pyrimidin-5-yl]-6,8-dimethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(furan-2-yl)pyrimidin-5-yl]-6,8-dimethyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(2-furyl)-5-pyrimidinyl]-6,8-dimethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.383173
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.804903
• LogD (pH = 7.4): 0.96718985
• Log P: 2.152242
• Molar Refractivity: 110.0881 cm^3
• Polarizability: 38.655834 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.06
• LOG S: -2.74
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 2