3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 584027
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cccnc1N
• InChI: InChI=1S/C13H18N6/c1-9-16-13(18-17-9)11-5-3-7-19(11)8-10-4-2-6-15-12(10)14/h2,4,6,11H,3,5,7-8H2,1H3,(H2,14,15)(H,16,17,18)
• InChIKey: XXNZHFMYQSYDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.362264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.093893416
• LogD (pH = 7.4): 1.0539559
• Log P: 1.1354572
• Molar Refractivity: 76.1695 cm^3
• Polarizability: 27.85481 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: -1.01
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3