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

• ChemBase ID: 410291
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc2scnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H18N4OS/c1-11-15(14-4-5-19-7-13(14)8-20-11)9-21-18(23)12-2-3-16-17(6-12)24-10-22-16/h2-3,6,8,10,19H,4-5,7,9H2,1H3,(H,21,23)
• InChIKey: CRJOZVVXLOKBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.584932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6047212
• LogD (pH = 7.4): -0.07240526
• Log P: 1.4241964
• Molar Refractivity: 94.7086 cm^3
• Polarizability: 36.99495 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: 0.89
• LOG S: -1.13
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3