1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 840205
• Molecular Formular: C18H27N9O
• Molecular Mass: 385.46668
• Monoisotopic Mass: 385.23385653
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(c2c3c([nH]cn3)ncn2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H27N9O/c1-4-26-16(23-27(18(26)28)9-8-24(2)3)13-6-5-7-25(10-13)17-14-15(20-11-19-14)21-12-22-17/h11-13H,4-10H2,1-3H3,(H,19,20,21,22)
• InChIKey: RCMNRWSGQWBJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(9H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(9H-purin-6-yl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847189
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4979486
• LogD (pH = 7.4): 0.37668878
• Log P: 1.020665
• Molar Refractivity: 107.6384 cm^3
• Polarizability: 40.447243 Å^3
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.17
• LOG S: -3.17
• Polar Surface Area: 100.76 Å^2
• Rotatable Bonds: 6