N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 674742
• Molecular Formular: C20H24N8
• Molecular Mass: 376.45816
• Monoisotopic Mass: 376.21239281
• SMILES: c1(nc2c(n1C)cccc2)CCNC1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: Cn1c(CCNC2CCN(CC2)c2ncnc3c2nc[nH]3)nc2c1cccc2
• InChI: InChI=1S/C20H24N8/c1-27-16-5-3-2-4-15(16)26-17(27)6-9-21-14-7-10-28(11-8-14)20-18-19(23-12-22-18)24-13-25-20/h2-5,12-14,21H,6-11H2,1H3,(H,22,23,24,25)
• InChIKey: ORMXBXKQBRIWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11989
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9989166
• LogD (pH = 7.4): -0.7444764
• Log P: 1.0554906
• Molar Refractivity: 108.9301 cm^3
• Polarizability: 42.627243 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.78
• LOG S: -4.42
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 5