N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 352321
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: n1(c(c(cn1)C)NC(=O)Cc1c(=O)[nH]c(=O)[nH]c1C)C(C1CC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C16H21N5O3/c1-8-7-17-21(10(3)11-4-5-11)14(8)19-13(22)6-12-9(2)18-16(24)20-15(12)23/h7,10-11H,4-6H2,1-3H3,(H,19,22)(H2,18,20,23,24)
• InChIKey: OVKMBDWRDNJHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• Synonyms: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.93133
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.52860785
• LogD (pH = 7.4): 0.52742344
• Log P: 0.52868575
• Molar Refractivity: 100.2479 cm^3
• Polarizability: 32.920708 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.63
• LOG S: -2.39
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 5