2-methyl-6-{1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 376931
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(C(=O)c2c(c3ncn[nH]3)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1ncn[nH]1)N1CCCC(C1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C19H20N6O2/c1-12-22-16(9-17(26)23-12)13-5-4-8-25(10-13)19(27)15-7-3-2-6-14(15)18-20-11-21-24-18/h2-3,6-7,9,11,13H,4-5,8,10H2,1H3,(H,20,21,24)(H,22,23,26)
• InChIKey: PLYAFJRTTGVLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-6-{1-[2-(2H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}-3H-pyrimidin-4-one
• Synonyms: 2-methyl-6-{1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-3-yl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0921135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.58748657
• LogD (pH = 7.4): 0.5100818
• Log P: 0.5886478
• Molar Refractivity: 113.4953 cm^3
• Polarizability: 38.027565 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.19
• LOG S: -3.33
• Polar Surface Area: 107.63 Å^2
• Rotatable Bonds: 3