N-{1-[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase ID: 541470
• Molecular Formular: C18H24N6O4
• Molecular Mass: 388.42096
• Monoisotopic Mass: 388.18590328
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H24N6O4/c1-18(2,3)16(27)21-13-4-7-19-24(13)11-5-8-23(9-6-11)15(26)12-10-14(25)22-17(28)20-12/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,21,27)(H2,20,22,25,28)
• InChIKey: YOXYDGLOKDSOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-[1-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• Synonyms: N-(1-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813884
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.22325736
• LogD (pH = 7.4): -0.23921594
• Log P: -0.22297464
• Molar Refractivity: 113.1333 cm^3
• Polarizability: 38.013474 Å^3
• Polar Surface Area: 125.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.4
• LOG S: -3.0
• Polar Surface Area: 132.95 Å^2
• Rotatable Bonds: 4