N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-6-carboxamide

• ChemBase ID: 619528
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc2c(nccc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H20N4O/c1-13-18(17-6-8-21-10-16(17)11-23-13)12-24-20(25)15-4-5-19-14(9-15)3-2-7-22-19/h2-5,7,9,11,21H,6,8,10,12H2,1H3,(H,24,25)
• InChIKey: KCZZQUDJGBIWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-6-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-6-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.018309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6006615
• LogD (pH = 7.4): -0.055147756
• Log P: 1.441625
• Molar Refractivity: 97.5592 cm^3
• Polarizability: 38.33518 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -1.2
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3