N-methyl-2-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 397307
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cc2CCCc2[nH]c1=O)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H18N4O3/c1-23(10-16-20-15-7-3-2-6-12(15)17(24)22-16)19(26)13-9-11-5-4-8-14(11)21-18(13)25/h2-3,6-7,9H,4-5,8,10H2,1H3,(H,21,25)(H,20,22,24)
• InChIKey: XLFZFFPQDOFHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-2-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-methyl-2-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22304194
• LogD (pH = 7.4): 0.22129747
• Log P: 0.22351451
• Molar Refractivity: 99.3889 cm^3
• Polarizability: 35.74785 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -3.07
• Polar Surface Area: 98.92 Å^2
• Rotatable Bonds: 3