2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-N,N,6-trimethylquinoline-4-carboxamide

• ChemBase ID: 690081
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(n2ncc(c2)c2nc3c(c(C(=O)N(C)C)c2)cc(cc3)C)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)n1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H22N6O/c1-13-6-7-19-17(8-13)18(21(29)27(4)5)10-20(26-19)16-11-23-28(12-16)22-24-14(2)9-15(3)25-22/h6-12H,1-5H3
• InChIKey: JOLUSEBHYVUICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-N,N,6-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: 2-[1-(4,6-dimethylpyrimidin-2-yl)pyrazol-4-yl]-N,N,6-trimethylquinoline-4-carboxamide
• Synonyms: 2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-N,N,6-trimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0791698
• LogD (pH = 7.4): 3.0792239
• Log P: 3.0792246
• Molar Refractivity: 112.8115 cm^3
• Polarizability: 44.36212 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.01
• LOG S: -4.59
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3