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

• ChemBase ID: 645020
• Molecular Formular: C19H31N7O
• Molecular Mass: 373.49574
• Monoisotopic Mass: 373.25900865
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(c2c(c(ncn2)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C19H31N7O/c1-6-25-18(22-26(19(25)27)11-10-23(4)5)16-8-7-9-24(12-16)17-14(2)15(3)20-13-21-17/h13,16H,6-12H2,1-5H3
• InChIKey: ALDWTMIBECNORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8673723
• LogD (pH = 7.4): 1.3617256
• Log P: 2.1123383
• Molar Refractivity: 108.408 cm^3
• Polarizability: 40.29644 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.1
• LOG S: -3.15
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 6