N-[3-(1,3-benzoxazol-2-yl)propyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 581669
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c12n(c(cc(n1)C(=O)NCCCc1nc3c(o1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C19H20N6O2/c1-12(2)15-10-14(24-19-21-11-22-25(15)19)18(26)20-9-5-8-17-23-13-6-3-4-7-16(13)27-17/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,20,26)
• InChIKey: KEGWOGMDKYGNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzoxazol-2-yl)propyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzoxazol-2-yl)propyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[3-(1,3-benzoxazol-2-yl)propyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.927733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4297075
• LogD (pH = 7.4): 2.4297087
• Log P: 2.429709
• Molar Refractivity: 111.4124 cm^3
• Polarizability: 38.427933 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -4.54
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 6