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

• ChemBase ID: 463578
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1cscc1
• Canonical SMILES: O=C(CCc1cscc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H21N3OS/c1-12-16(15-4-6-18-8-14(15)9-19-12)10-20-17(21)3-2-13-5-7-22-11-13/h5,7,9,11,18H,2-4,6,8,10H2,1H3,(H,20,21)
• InChIKey: SZIRDWUSOANERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5397042
• LogD (pH = 7.4): -0.0074668163
• Log P: 1.4891464
• Molar Refractivity: 89.3961 cm^3
• Polarizability: 34.246548 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.7
• LOG S: -0.8
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5