2-(2-aminopyrimidin-5-yl)-8-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase ID: 503803
• Molecular Formular: C20H20N8O
• Molecular Mass: 388.4258
• Monoisotopic Mass: 388.1760073
• SMILES: n1c2c(c(C(=O)NC(Cn3ncnc3)C)cc1c1cnc(nc1)N)cccc2C
• Canonical SMILES: CC(NC(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)N)Cn1cncn1
• InChI: InChI=1S/C20H20N8O/c1-12-4-3-5-15-16(19(29)26-13(2)9-28-11-22-10-25-28)6-17(27-18(12)15)14-7-23-20(21)24-8-14/h3-8,10-11,13H,9H2,1-2H3,(H,26,29)(H2,21,23,24)
• InChIKey: KDXAIPCUKWFOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopyrimidin-5-yl)-8-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2-(2-aminopyrimidin-5-yl)-8-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide
• Synonyms: 2-(2-aminopyrimidin-5-yl)-8-methyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6366976
• LogD (pH = 7.4): 1.6376873
• Log P: 1.6377
• Molar Refractivity: 121.6558 cm^3
• Polarizability: 42.890945 Å^3
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.93
• LOG S: -3.68
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 5