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

• ChemBase ID: 525396
• Molecular Formular: C17H22N8
• Molecular Mass: 338.41018
• Monoisotopic Mass: 338.19674274
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)c2nccn2CC2CC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H22N8/c18-17-22-14-13(20-10-21-14)16(23-17)24-6-3-12(4-7-24)15-19-5-8-25(15)9-11-1-2-11/h5,8,10-12H,1-4,6-7,9H2,(H3,18,20,21,22,23)
• InChIKey: AZALMQBRIBLOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.924798
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5710713
• LogD (pH = 7.4): 1.2338648
• Log P: 1.5343673
• Molar Refractivity: 97.0043 cm^3
• Polarizability: 35.84962 Å^3
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.16
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 4