N-methyl-2,6-dioxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 414561
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C16H15N5O3/c1-20(15(23)13-9-14(22)19-16(24)18-13)10-11-3-5-12(6-4-11)21-8-2-7-17-21/h2-9H,10H2,1H3,(H2,18,19,22,24)
• InChIKey: GFFXQSDTPSGUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2,6-dioxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-methyl-2,6-dioxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-methyl-2,6-dioxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22277085
• LogD (pH = 7.4): 0.20679097
• Log P: 0.22303665
• Molar Refractivity: 87.8645 cm^3
• Polarizability: 32.979855 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.07
• LOG S: -2.82
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 4