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

• ChemBase ID: 487352
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CSc1[nH]c(=O)cc(n1)C)C
• Canonical SMILES: Cc1nc(SCC(=O)N(Cc2n[nH]c3c2CCCCC3)C)[nH]c(=O)c1
• InChI: InChI=1S/C17H23N5O2S/c1-11-8-15(23)19-17(18-11)25-10-16(24)22(2)9-14-12-6-4-3-5-7-13(12)20-21-14/h8H,3-7,9-10H2,1-2H3,(H,20,21)(H,18,19,23)
• InChIKey: YLPMRJZRHCQZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.703115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6446605
• LogD (pH = 7.4): 1.6263797
• Log P: 1.6450138
• Molar Refractivity: 100.8284 cm^3
• Polarizability: 37.329693 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.76
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5