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

• ChemBase ID: 775540
• Molecular Formular: C21H31N7O
• Molecular Mass: 397.51714
• Monoisotopic Mass: 397.25900865
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cnc(cc2)N)CC1)CN1CC(CC1)(C)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)Cn1nnc(c1)CN1CCC(C1)(C)C
• InChI: InChI=1S/C21H31N7O/c1-21(2)7-10-26(15-21)13-18-14-28(25-24-18)12-16-5-8-27(9-6-16)20(29)17-3-4-19(22)23-11-17/h3-4,11,14,16H,5-10,12-13,15H2,1-2H3,(H2,22,23)
• InChIKey: CHUXFPBJSLBMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.89198774
• LogD (pH = 7.4): 0.93714267
• Log P: 1.3082047
• Molar Refractivity: 125.8174 cm^3
• Polarizability: 42.86452 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.71
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 5