N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methylpropanamide

• ChemBase ID: 603520
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(Cc1cc3c(non3)cc1)C)C)ncn2
• Canonical SMILES: CN(C(=O)CCc1c(C)nc2n(c1C)ncn2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H19N7O2/c1-11-14(12(2)25-18(21-11)19-10-20-25)5-7-17(26)24(3)9-13-4-6-15-16(8-13)23-27-22-15/h4,6,8,10H,5,7,9H2,1-3H3
• InChIKey: APCAEQCJYDVBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methylpropanamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methylpropanamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.340705
• LogD (pH = 7.4): 1.3407063
• Log P: 1.3407063
• Molar Refractivity: 111.5597 cm^3
• Polarizability: 37.714443 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.74
• LOG S: -3.61
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 5