N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 694332
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c12n(c(cc(n1)C(=O)NCCn1c(=O)nc(cc1C)C)C(C)C)ncn2
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H21N7O2/c1-10(2)14-8-13(22-16-19-9-20-24(14)16)15(25)18-5-6-23-12(4)7-11(3)21-17(23)26/h7-10H,5-6H2,1-4H3,(H,18,25)
• InChIKey: VHXICHUPCPUVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.909886
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6236676
• LogD (pH = 7.4): 0.6236682
• Log P: 0.6236683
• Molar Refractivity: 109.6554 cm^3
• Polarizability: 35.57378 Å^3
• Polar Surface Area: 104.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.62
• LOG S: -2.57
• Polar Surface Area: 107.07 Å^2
• Rotatable Bonds: 5