N-[1-(furan-2-ylmethyl)piperidin-4-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 795180
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c12n(c(cc(n1)C(=O)NC1CCN(Cc3occc3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H24N6O2/c1-13(2)17-10-16(23-19-20-12-21-25(17)19)18(26)22-14-5-7-24(8-6-14)11-15-4-3-9-27-15/h3-4,9-10,12-14H,5-8,11H2,1-2H3,(H,22,26)
• InChIKey: XVAYNFNEGYOOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[1-(2-furylmethyl)-4-piperidinyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.76410645
• LogD (pH = 7.4): 0.97937596
• Log P: 1.5713017
• Molar Refractivity: 113.8079 cm^3
• Polarizability: 38.14175 Å^3
• Polar Surface Area: 88.56 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: 0.42
• LOG S: -2.25
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 5