6-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 461384
• Molecular Formular: C13H17N7O
• Molecular Mass: 287.32038
• Monoisotopic Mass: 287.1494582
• SMILES: C(=O)(N1CCN(Cc2nnc[nH]2)CC1)c1nc(N)ccc1
• Canonical SMILES: Nc1cccc(n1)C(=O)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C13H17N7O/c14-11-3-1-2-10(17-11)13(21)20-6-4-19(5-7-20)8-12-15-9-16-18-12/h1-3,9H,4-8H2,(H2,14,17)(H,15,16,18)
• InChIKey: JCMSUIBJBJMFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 6-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]pyridin-2-amine
• Synonyms: 6-{[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.61274
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2710726
• LogD (pH = 7.4): -1.2324764
• Log P: -1.2292148
• Molar Refractivity: 80.5755 cm^3
• Polarizability: 28.989569 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.8
• LOG S: -1.92
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3