methyl 4-[2-amino-3-cyano-6-(propan-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]thiophene-2-carboxylate

• ChemBase ID: 481816
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c12c(c3cc(sc3)C(=O)OC)c(c(nc1CCN(C2)C(C)C)N)C#N
• Canonical SMILES: COC(=O)c1scc(c1)c1c(C#N)c(N)nc2c1CN(CC2)C(C)C
• InChI: InChI=1S/C18H20N4O2S/c1-10(2)22-5-4-14-13(8-22)16(12(7-19)17(20)21-14)11-6-15(25-9-11)18(23)24-3/h6,9-10H,4-5,8H2,1-3H3,(H2,20,21)
• InChIKey: JUDSJFJCBBDADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-amino-3-cyano-6-(propan-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-(2-amino-3-cyano-6-isopropyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)thiophene-2-carboxylate
• Synonyms: methyl 4-(2-amino-3-cyano-6-isopropyl-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)thiophene-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.482199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18668035
• LogD (pH = 7.4): 1.9575583
• Log P: 2.7252765
• Molar Refractivity: 99.1299 cm^3
• Polarizability: 38.219765 Å^3
• Polar Surface Area: 92.24 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: 3.14
• LOG S: -3.74
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 4