N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 858700
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c1(C(=O)N(Cc2cnc(nc2)N)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Nc1ncc(cn1)CN(C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H15N5O2/c1-21(9-10-7-18-16(17)19-8-10)15(23)12-6-14(22)20-13-5-3-2-4-11(12)13/h2-8H,9H2,1H3,(H,20,22)(H2,17,18,19)
• InChIKey: SJBRJTRIGNNZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[(2-amino-5-pyrimidinyl)methyl]-N-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.48
• LOG S: -2.36
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 88.8173 cm^3
• Polarizability: 31.83803 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.3765955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37707275
• LogD (pH = 7.4): 0.37943128
• Log P: 0.37946188