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

• ChemBase ID: 358360
• Molecular Formular: C16H22N8
• Molecular Mass: 326.39948
• Monoisotopic Mass: 326.19674274
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)c2nccn2C(C)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C16H22N8/c1-10(2)24-8-5-18-14(24)11-3-6-23(7-4-11)15-12-13(20-9-19-12)21-16(17)22-15/h5,8-11H,3-4,6-7H2,1-2H3,(H3,17,19,20,21,22)
• InChIKey: JGUPJHFLIOHZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine
• IUPAC Traditional name: 6-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-9H-purin-2-amine
• Synonyms: 6-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.91673
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.568791
• LogD (pH = 7.4): 1.23644
• Log P: 1.527173
• Molar Refractivity: 94.2297 cm^3
• Polarizability: 34.734543 Å^3
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.06
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 3