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

• ChemBase ID: 355907
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Cn2c(=O)nccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Cn1cccnc1=O
• InChI: InChI=1S/C18H22N8O2/c1-23-15(11-24-9-6-19-13-24)21-22-17(23)14-4-2-7-25(10-14)16(27)12-26-8-3-5-20-18(26)28/h3,5-6,8-9,13-14H,2,4,7,10-12H2,1H3
• InChIKey: DNVAQADOTNFJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.230646
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.2335343
• LogD (pH = 7.4): -1.7687726
• Log P: -1.7080632
• Molar Refractivity: 103.6174 cm^3
• Polarizability: 37.983727 Å^3
• Polar Surface Area: 101.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.4
• LOG S: -2.1
• Polar Surface Area: 103.73 Å^2
• Rotatable Bonds: 5