2,8-dimethyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}quinoline-4-carboxamide

• ChemBase ID: 671891
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)NCCNc2nc(C)cc(=O)[nH]2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H21N5O2/c1-11-5-4-6-14-15(9-12(2)22-17(11)14)18(26)20-7-8-21-19-23-13(3)10-16(25)24-19/h4-6,9-10H,7-8H2,1-3H3,(H,20,26)(H2,21,23,24,25)
• InChIKey: ZJXXGCIWMSTBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}quinoline-4-carboxamide
• IUPAC Traditional name: 2,8-dimethyl-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}quinoline-4-carboxamide
• Synonyms: 2,8-dimethyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101946
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3482872
• LogD (pH = 7.4): 1.3647931
• Log P: 1.3727027
• Molar Refractivity: 100.3603 cm^3
• Polarizability: 38.297234 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.4
• LOG S: -3.81
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5