4-ethyl-1-methyl-3-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 609015
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c(nc(nc2)C(C)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-6-25-17(22-23(5)19(25)27)14-7-9-24(10-8-14)18(26)15-11-20-16(12(2)3)21-13(15)4/h11-12,14H,6-10H2,1-5H3
• InChIKey: OTKHKRSEDZZWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-[1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-{1-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]piperidin-4-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3925257
• LogD (pH = 7.4): 2.3926392
• Log P: 2.3926406
• Molar Refractivity: 103.4572 cm^3
• Polarizability: 38.660164 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.17
• LOG S: -2.23
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4