3-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 714212
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(=O)[nH]c2c(c1)cc(cc2)C)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H26N4O/c1-13-5-8-20-16(9-13)10-17(21(26)22-20)11-25(18-6-7-18)12-19-14(2)23-24(4)15(19)3/h5,8-10,18H,6-7,11-12H2,1-4H3,(H,22,26)
• InChIKey: APESERFNBZNDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({cyclopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-6-methyl-1H-quinolin-2-one
• Synonyms: 3-({cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63588905
• LogD (pH = 7.4): 2.3595417
• Log P: 2.8829188
• Molar Refractivity: 118.6474 cm^3
• Polarizability: 39.606735 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.46
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 5