3-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

• ChemBase ID: 824694
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H22N4OS/c1-11-15(14-5-6-18-7-13(14)8-19-11)9-20-17(22)4-3-16-12(2)21-10-23-16/h8,10,18H,3-7,9H2,1-2H3,(H,20,22)
• InChIKey: OLCZYPYKCZXBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.397877
• LogD (pH = 7.4): -0.8653106
• Log P: 0.63130677
• Molar Refractivity: 92.0283 cm^3
• Polarizability: 35.138294 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -1.36
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5