6-methoxy-3-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 410554
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C
• InChI: InChI=1S/C18H21N5O2/c1-19-18-20-8-12(9-21-18)10-23(2)11-14-6-13-7-15(25-3)4-5-16(13)22-17(14)24/h4-9H,10-11H2,1-3H3,(H,22,24)(H,19,20,21)
• InChIKey: BBOSPJCIBDGJJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-3-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}-1H-quinolin-2-one
• Synonyms: 6-methoxy-3-[(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)methyl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0712385
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7211755
• LogD (pH = 7.4): 0.8922885
• Log P: 1.2155238
• Molar Refractivity: 101.0177 cm^3
• Polarizability: 36.503773 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -2.95
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6