N-(2,3-dihydro-1H-inden-2-yl)-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 829187
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c12c(N3CCC(NC4Cc5c(C4)cccc5)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc2c(c1)CC(C2)NC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H22N6/c1-2-4-14-10-16(9-13(14)3-1)24-15-5-7-25(8-6-15)19-17-18(21-11-20-17)22-12-23-19/h1-4,11-12,15-16,24H,5-10H2,(H,20,21,22,23)
• InChIKey: UGEGQHZRPWCFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -3.18
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.1743733
• LogD (pH = 7.4): -0.4637887
• Log P: 1.456474
• Molar Refractivity: 98.8313 cm^3
• Polarizability: 37.58181 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.663678
• H Acceptors: 5