N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 690655
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1(nc(c(c1C)CC(=O)NCc1nc2c(cn1)CCC2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C21H23N5O/c1-14-18(15(2)26(25-14)17-8-4-3-5-9-17)11-21(27)23-13-20-22-12-16-7-6-10-19(16)24-20/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: DZCFBCJYBCCUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5583956
• LogD (pH = 7.4): 2.559307
• Log P: 2.5593197
• Molar Refractivity: 105.4324 cm^3
• Polarizability: 40.10296 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.93
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5