N-methyl-7-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 734293
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1noc3c1CCCC3)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C18H22N6O2/c1-11(2)15-8-13(21-18-19-10-20-24(15)18)17(25)23(3)9-14-12-6-4-5-7-16(12)26-22-14/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: YPNZWMUTDIQPOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-7-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3702886
• LogD (pH = 7.4): 2.37029
• Log P: 2.3702903
• Molar Refractivity: 109.2961 cm^3
• Polarizability: 35.61084 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.61
• LOG S: -2.31
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 4