N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 689805
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H19N5O3/c1-20-8-10(14(22)17-15(20)23)13(21)16-7-12-9-5-3-2-4-6-11(9)18-19-12/h8H,2-7H2,1H3,(H,16,21)(H,18,19)(H,17,22,23)
• InChIKey: SFMPCHJGAHLFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976978
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.14315097
• LogD (pH = 7.4): 0.13218378
• Log P: 0.14340714
• Molar Refractivity: 83.5517 cm^3
• Polarizability: 31.09983 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.08
• LOG S: -2.76
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 3