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

• ChemBase ID: 491427
• Molecular Formular: C15H16ClN3OS
• Molecular Mass: 321.82504
• Monoisotopic Mass: 321.07026083
• SMILES: c1(sc(cc1)Cl)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Clc1ccc(s1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H16ClN3OS/c1-9-12(11-4-5-17-6-10(11)7-18-9)8-19-15(20)13-2-3-14(16)21-13/h2-3,7,17H,4-6,8H2,1H3,(H,19,20)
• InChIKey: PMAPSYAKDCUHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.326801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0619494
• LogD (pH = 7.4): 0.47029373
• Log P: 1.9668924
• Molar Refractivity: 84.4925 cm^3
• Polarizability: 32.330856 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -1.82
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3