N-(oxolan-2-ylmethyl)-5-[1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidin-2-amine

• ChemBase ID: 838377
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c1(nnn(c1)Cc1ccncc1)c1cnc(nc1)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1ncc(cn1)c1nnn(c1)Cc1ccncc1
• InChI: InChI=1S/C17H19N7O/c1-2-15(25-7-1)10-21-17-19-8-14(9-20-17)16-12-24(23-22-16)11-13-3-5-18-6-4-13/h3-6,8-9,12,15H,1-2,7,10-11H2,(H,19,20,21)
• InChIKey: NLJFCYHLPTVAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-5-[1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-5-[1-(pyridin-4-ylmethyl)-1,2,3-triazol-4-yl]pyrimidin-2-amine
• Synonyms: 5-[1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174195
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.044448
• LogD (pH = 7.4): 1.2041467
• Log P: 1.2067492
• Molar Refractivity: 105.5971 cm^3
• Polarizability: 36.193974 Å^3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.34
• LOG S: -1.38
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 6