6-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-9H-purin-2-amine

• ChemBase ID: 458246
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C19H22N6O2/c1-11-8-13(27-2)5-6-14(11)16(26)12-4-3-7-25(9-12)18-15-17(22-10-21-15)23-19(20)24-18/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H3,20,21,22,23,24)
• InChIKey: LGOBIXWIXVLFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-9H-purin-2-amine
• IUPAC Traditional name: 6-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-9H-purin-2-amine
• Synonyms: [1-(2-amino-9H-purin-6-yl)piperidin-3-yl](4-methoxy-2-methylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.598487
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.594514
• LogD (pH = 7.4): 2.5923505
• Log P: 2.5948243
• Molar Refractivity: 104.5233 cm^3
• Polarizability: 38.731236 Å^3
• Polar Surface Area: 110.02 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: 3.18
• LOG S: -4.59
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 4