6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 514267
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H21N5O3/c1-12-3-2-4-14(9-12)15-11-21-24-18(15)13-5-7-25(8-6-13)19(27)16-10-17(26)23-20(28)22-16/h2-4,9-11,13H,5-8H2,1H3,(H,21,24)(H2,22,23,26,28)
• InChIKey: ZKQJNDQFJVHUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813902
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.990537
• LogD (pH = 7.4): 0.9745718
• Log P: 0.99081236
• Molar Refractivity: 105.4951 cm^3
• Polarizability: 40.195404 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.46
• LOG S: -3.21
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 3