N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase ID: 859954
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H17N5O3/c1-8-6-19(14(22)16-13(8)21)7-12(20)15-5-11-9-3-2-4-10(9)17-18-11/h6H,2-5,7H2,1H3,(H,15,20)(H,17,18)(H,16,21,22)
• InChIKey: AQMRYHIFYMOXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001226
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.45956558
• LogD (pH = 7.4): -0.4605149
• Log P: -0.4594395
• Molar Refractivity: 78.7171 cm^3
• Polarizability: 29.273977 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.46
• LOG S: -2.33
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 4