2,2-dimethyl-N-(1-{1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 350051
• Molecular Formular: C19H28N6O3
• Molecular Mass: 388.46402
• Monoisotopic Mass: 388.22228879
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H28N6O3/c1-12-14(16(26)23-18(28)21-12)11-24-9-6-13(7-10-24)25-15(5-8-20-25)22-17(27)19(2,3)4/h5,8,13H,6-7,9-11H2,1-4H3,(H,22,27)(H2,21,23,26,28)
• InChIKey: HIKRDBYPIYJYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(1-{1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(2-{1-[(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• Synonyms: 2,2-dimethyl-N-(1-{1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.958174
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3051863
• LogD (pH = 7.4): -0.5486984
• Log P: 0.37850818
• Molar Refractivity: 117.8901 cm^3
• Polarizability: 40.017223 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.76
• LOG S: -3.54
• Polar Surface Area: 115.88 Å^2
• Rotatable Bonds: 5