N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 454895
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c12C(C(=O)NCc3nc4c(cn3)CCC4)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H20N4O3/c1-26-12-5-6-16-13(7-12)14(8-18(24)23-16)19(25)21-10-17-20-9-11-3-2-4-15(11)22-17/h5-7,9,14H,2-4,8,10H2,1H3,(H,21,25)(H,23,24)
• InChIKey: FJYJWPCANGXJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.626226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2164888
• LogD (pH = 7.4): 1.2165085
• Log P: 1.2165111
• Molar Refractivity: 96.8529 cm^3
• Polarizability: 36.201054 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -2.38
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 4