4-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 695907
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12c(c(nc(n1)C)NCC1c3c(N(C(=O)C1)C)cccc3)c(no2)C
• Canonical SMILES: Cc1nc(NCC2CC(=O)N(c3c2cccc3)C)c2c(n1)onc2C
• InChI: InChI=1S/C18H19N5O2/c1-10-16-17(20-11(2)21-18(16)25-22-10)19-9-12-8-15(24)23(3)14-7-5-4-6-13(12)14/h4-7,12H,8-9H2,1-3H3,(H,19,20,21)
• InChIKey: PMYHZGFUFGEIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1-methyl-3,4-dihydroquinolin-2-one
• Synonyms: 4-{[(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)amino]methyl}-1-methyl-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.561148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7405596
• LogD (pH = 7.4): 1.7407323
• Log P: 1.7407345
• Molar Refractivity: 95.6086 cm^3
• Polarizability: 35.33045 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.66
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3