N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 420264
• Molecular Formular: C17H18N8O
• Molecular Mass: 350.37782
• Monoisotopic Mass: 350.16035724
• SMILES: n12c(nc(cc1NCc1n(cnn1)CCOC)c1ccncc1)ccn2
• Canonical SMILES: COCCn1cnnc1CNc1cc(nc2n1ncc2)c1ccncc1
• InChI: InChI=1S/C17H18N8O/c1-26-9-8-24-12-20-23-17(24)11-19-16-10-14(13-2-5-18-6-3-13)22-15-4-7-21-25(15)16/h2-7,10,12,19H,8-9,11H2,1H3
• InChIKey: WVVXESQYMXUNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.08352811
• LogD (pH = 7.4): -0.07425629
• Log P: -0.07413654
• Molar Refractivity: 108.8788 cm^3
• Polarizability: 37.085144 Å^3
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.02
• LOG S: -3.05
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 7