2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 519640
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H20N6O3/c1-12-21-18-20-9-15(17(26)24(18)22-12)16(25)23(11-14-6-4-8-27-14)10-13-5-2-3-7-19-13/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,20,21,22)
• InChIKey: UOXHXJDXMKXZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: 2-methyl-7-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967124
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1504918
• LogD (pH = 7.4): 1.1669234
• Log P: 1.1682864
• Molar Refractivity: 98.7235 cm^3
• Polarizability: 36.597336 Å^3
• Polar Surface Area: 102.24 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: -1.09
• LOG S: -0.97
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5