6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 590700
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H19N5O3/c1-11-3-2-4-17-13(11)10-20-5-7-21(8-6-20)15(23)12-9-14(22)19-16(24)18-12/h2-4,9H,5-8,10H2,1H3,(H2,18,19,22,24)
• InChIKey: KUFKAETZQLNGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.814159
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1819165
• LogD (pH = 7.4): -0.6681817
• Log P: -0.63844144
• Molar Refractivity: 87.915 cm^3
• Polarizability: 33.118576 Å^3
• Polar Surface Area: 94.64 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: -1.21
• LOG S: -0.58
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 3