N,7,8-trimethyl-N-(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase ID: 695754
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c1)c1cnc(nc1)C(C)C)c(c(cc2)C)C
• Canonical SMILES: CC(c1ncc(cn1)c1cc(C(=O)N(C(C)C)C)c2c(n1)c(C)c(cc2)C)C
• InChI: InChI=1S/C23H28N4O/c1-13(2)22-24-11-17(12-25-22)20-10-19(23(28)27(7)14(3)4)18-9-8-15(5)16(6)21(18)26-20/h8-14H,1-7H3
• InChIKey: IRFBMBVBXSLZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,7,8-trimethyl-N-(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC Traditional name: N-isopropyl-2-(2-isopropylpyrimidin-5-yl)-N,7,8-trimethylquinoline-4-carboxamide
• Synonyms: N-isopropyl-2-(2-isopropylpyrimidin-5-yl)-N,7,8-trimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9472437
• LogD (pH = 7.4): 4.947375
• Log P: 4.9473763
• Molar Refractivity: 113.3552 cm^3
• Polarizability: 45.357292 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.83
• LOG S: -5.22
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4