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

• ChemBase ID: 578062
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H26N4O/c1-14-20(18-7-9-23-11-16(18)12-24-14)13-25-21(26)19-5-3-2-4-17(19)15-6-8-22-10-15/h2-5,12,15,22-23H,6-11,13H2,1H3,(H,25,26)
• InChIKey: QCMQMSANNXKPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102438
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.241113
• LogD (pH = 7.4): -3.3449152
• Log P: 1.0224204
• Molar Refractivity: 104.3809 cm^3
• Polarizability: 39.78743 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.55
• LOG S: -0.93
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 4