5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 634514
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=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)12-9-18-16(24)19-14(12)22/h2-4,9H,5-8,10H2,1H3,(H2,18,19,22,24)
• InChIKey: VFWDHYPQKBHBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}carbonyl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.974177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2607216
• LogD (pH = 7.4): -0.70534194
• Log P: -0.67882484
• Molar Refractivity: 86.684 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