2-{1-[(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase ID: 432828
• Molecular Formular: C21H29N7O
• Molecular Mass: 395.50126
• Monoisotopic Mass: 395.24335858
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CC(Cn2nnc(c2)C(N)(C)C)CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C21H29N7O/c1-14-7-9-28-18(10-14)23-15(2)19(28)20(29)26-8-5-6-16(11-26)12-27-13-17(24-25-27)21(3,4)22/h7,9-10,13,16H,5-6,8,11-12,22H2,1-4H3
• InChIKey: XIVCFENQQOCSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC Traditional name: 2-{1-[(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazol-4-yl}propan-2-amine
• Synonyms: 2-[1-({1-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7004294
• LogD (pH = 7.4): -0.15213065
• Log P: 1.1901292
• Molar Refractivity: 124.9774 cm^3
• Polarizability: 42.557743 Å^3
• Polar Surface Area: 94.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -2.85
• Polar Surface Area: 94.34 Å^2
• Rotatable Bonds: 4