methyl 2-{2-[2-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)acetamido]-1,3-thiazol-5-yl}acetate

• ChemBase ID: 419580
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: c1(ncc(s1)CC(=O)OC)NC(=O)CN1Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: COC(=O)Cc1cnc(s1)NC(=O)CN1CCc2c(C1)cnc(c2C#N)C
• InChI: InChI=1S/C18H19N5O3S/c1-11-15(6-19)14-3-4-23(9-12(14)7-20-11)10-16(24)22-18-21-8-13(27-18)5-17(25)26-2/h7-8H,3-5,9-10H2,1-2H3,(H,21,22,24)
• InChIKey: XCWWBOAUVQHVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[2-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)acetamido]-1,3-thiazol-5-yl}acetate
• IUPAC Traditional name: methyl 2-{2-[2-(5-cyano-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)acetamido]-1,3-thiazol-5-yl}acetate
• Synonyms: methyl (2-{[(5-cyano-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)acetyl]amino}-1,3-thiazol-5-yl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.602383
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7879284
• LogD (pH = 7.4): 0.8939364
• Log P: 0.8957348
• Molar Refractivity: 100.9709 cm^3
• Polarizability: 37.90776 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.85
• LOG S: -3.0
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 6