N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase ID: 581316
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C22H26N6O/c1-26(21(29)9-16-12-23-22-24-15-25-28(22)13-16)19-7-4-8-27(14-19)20-10-17-5-2-3-6-18(17)11-20/h2-3,5-6,12-13,15,19-20H,4,7-11,14H2,1H3
• InChIKey: QNJRSLQCDVTDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0662011
• LogD (pH = 7.4): 0.56633276
• Log P: 2.0877094
• Molar Refractivity: 124.1058 cm^3
• Polarizability: 42.48736 Å^3
• Polar Surface Area: 66.63 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: 1.74
• LOG S: -2.81
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4