N'-(3-ethylphenyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)butanediamide

• ChemBase ID: 706787
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C22H28N4O2/c1-3-16-6-4-7-17(14-16)25-22(28)11-10-21(27)23-13-12-20-24-15(2)18-8-5-9-19(18)26-20/h4,6-7,14H,3,5,8-13H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: JCQWCISNIATKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)succinamide
• Synonyms: N-(3-ethylphenyl)-N'-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9982548
• LogD (pH = 7.4): 2.9985895
• Log P: 2.9985938
• Molar Refractivity: 110.7113 cm^3
• Polarizability: 41.597126 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -4.25
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8