6-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 433243
• Molecular Formular: C18H17N7O2
• Molecular Mass: 363.37328
• Monoisotopic Mass: 363.14437282
• SMILES: n12c(=O)c(C(=O)N3C(c4nc5c(n4C)cccc5)CCC3)c[nH]c1ncn2
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCN1C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C18H17N7O2/c1-23-13-6-3-2-5-12(13)22-15(23)14-7-4-8-24(14)16(26)11-9-19-18-20-10-21-25(18)17(11)27/h2-3,5-6,9-10,14H,4,7-8H2,1H3,(H,19,20,21)
• InChIKey: JEWHQTHKHYGARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94003
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0871469
• LogD (pH = 7.4): 1.1646875
• Log P: 1.1669861
• Molar Refractivity: 98.944 cm^3
• Polarizability: 37.378376 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.19
• Polar Surface Area: 101.18 Å^2
• Rotatable Bonds: 2