1-(9H-purin-6-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)piperidin-4-amine

• ChemBase ID: 661036
• Molecular Formular: C19H23N9
• Molecular Mass: 377.44622
• Monoisotopic Mass: 377.20764178
• SMILES: n12c(nnc1CCCNC1CCN(c3c4c([nH]cn4)ncn3)CC1)cccc2
• Canonical SMILES: C(NC1CCN(CC1)c1ncnc2c1nc[nH]2)CCc1nnc2n1cccc2
• InChI: InChI=1S/C19H23N9/c1-2-9-28-15(4-1)25-26-16(28)5-3-8-20-14-6-10-27(11-7-14)19-17-18(22-12-21-17)23-13-24-19/h1-2,4,9,12-14,20H,3,5-8,10-11H2,(H,21,22,23,24)
• InChIKey: LQPSONVXZPMFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-purin-6-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)piperidin-4-amine
• IUPAC Traditional name: 1-(9H-purin-6-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)piperidin-4-amine
• Synonyms: 1-(9H-purin-6-yl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.693061
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1420364
• LogD (pH = 7.4): -2.4972522
• Log P: -0.5643232
• Molar Refractivity: 109.9725 cm^3
• Polarizability: 40.465874 Å^3
• Polar Surface Area: 99.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.95
• LOG S: -3.72
• Polar Surface Area: 99.92 Å^2
• Rotatable Bonds: 6