N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase ID: 517372
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H23N5O3/c1-11-8-22(17(25)18-16(11)24)10-15(23)21(2)9-14-12-6-4-3-5-7-13(12)19-20-14/h8H,3-7,9-10H2,1-2H3,(H,19,20)(H,18,24,25)
• InChIKey: MXLIIERYYLCTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65324837
• LogD (pH = 7.4): 0.65229887
• Log P: 0.6533739
• Molar Refractivity: 92.8158 cm^3
• Polarizability: 34.757008 Å^3
• Polar Surface Area: 98.4 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: 0.96
• LOG S: -2.54
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 4