N-(4-butanamido-3-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase ID: 441167
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)Nc1cc(c(NC(=O)CCC)cc1)OC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C19H22N6O3/c1-5-6-16(26)22-14-8-7-13(10-15(14)28-4)21-18(27)17-23-24-19-20-11(2)9-12(3)25(17)19/h7-10H,5-6H2,1-4H3,(H,21,27)(H,22,26)
• InChIKey: DHUBQOFYGJGMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butanamido-3-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(4-butanamido-3-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• Synonyms: N-[4-(butyrylamino)-3-methoxyphenyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.03164
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8723475
• LogD (pH = 7.4): 0.8723384
• Log P: 0.872348
• Molar Refractivity: 110.3118 cm^3
• Polarizability: 38.81439 Å^3
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.41
• LOG S: -3.19
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 6