N-tert-butyl-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]morpholine-2-carboxamide

• ChemBase ID: 705937
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: c12n(c(cc(n1)C(=O)N1CC(C(=O)NC(C)(C)C)OCC1)C(C)C)ncn2
• Canonical SMILES: O=C(C1OCCN(C1)C(=O)c1cc(C(C)C)n2c(n1)ncn2)NC(C)(C)C
• InChI: InChI=1S/C18H26N6O3/c1-11(2)13-8-12(21-17-19-10-20-24(13)17)16(26)23-6-7-27-14(9-23)15(25)22-18(3,4)5/h8,10-11,14H,6-7,9H2,1-5H3,(H,22,25)
• InChIKey: SAQQJDIYSPLPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]morpholine-2-carboxamide
• IUPAC Traditional name: N-tert-butyl-4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}morpholine-2-carboxamide
• Synonyms: N-(tert-butyl)-4-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.261209
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.92558354
• LogD (pH = 7.4): 0.9255841
• Log P: 0.92558414
• Molar Refractivity: 111.6789 cm^3
• Polarizability: 37.635864 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.08
• LOG S: -2.32
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 4