N-methyl-4-[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]pyridin-2-amine

• ChemBase ID: 450031
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1c(n(nc1C1CCOCC1)CCC)c1cc(ncc1)NC
• Canonical SMILES: CCCn1nc(nc1c1ccnc(c1)NC)C1CCOCC1
• InChI: InChI=1S/C16H23N5O/c1-3-8-21-16(13-4-7-18-14(11-13)17-2)19-15(20-21)12-5-9-22-10-6-12/h4,7,11-12H,3,5-6,8-10H2,1-2H3,(H,17,18)
• InChIKey: QUURLWAZJMTLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: N-methyl-4-[5-(oxan-4-yl)-2-propyl-1,2,4-triazol-3-yl]pyridin-2-amine
• Synonyms: N-methyl-4-[1-propyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0841331
• LogD (pH = 7.4): 2.328684
• Log P: 2.3329647
• Molar Refractivity: 110.2352 cm^3
• Polarizability: 33.14069 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -3.52
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5