6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine

• ChemBase ID: 578284
• Molecular Formular: C19H21N9
• Molecular Mass: 375.43034
• Monoisotopic Mass: 375.19199172
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)c2nccn2Cc2cccnc2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C19H21N9/c20-19-25-16-15(23-12-24-16)18(26-19)27-7-3-14(4-8-27)17-22-6-9-28(17)11-13-2-1-5-21-10-13/h1-2,5-6,9-10,12,14H,3-4,7-8,11H2,(H3,20,23,24,25,26)
• InChIKey: YNDSOTGWMBYPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine
• IUPAC Traditional name: 6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine
• Synonyms: 6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.914246
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.13786303
• LogD (pH = 7.4): 0.9714624
• Log P: 1.2605908
• Molar Refractivity: 107.518 cm^3
• Polarizability: 39.745537 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -1.61
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 4