N,2,8-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 862216
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N(C(c1ncncc1)C)C
• Canonical SMILES: Cc1cc(C(=O)N(C(c2ccncn2)C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H20N4O/c1-12-6-5-7-15-16(10-13(2)22-18(12)15)19(24)23(4)14(3)17-8-9-20-11-21-17/h5-11,14H,1-4H3
• InChIKey: DJMLHWZBOHVYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,8-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: N,2,8-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide
• Synonyms: N,2,8-trimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5210845
• LogD (pH = 7.4): 2.5248353
• Log P: 2.5248833
• Molar Refractivity: 93.7324 cm^3
• Polarizability: 36.646255 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -3.19
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3