N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase ID: 366394
• Molecular Formular: C29H30N6O2
• Molecular Mass: 494.5875
• Monoisotopic Mass: 494.24302423
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCCc2nc3c(c(n2)C)CCC3)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2)Cc1cccc(c1)C
• InChI: InChI=1S/C29H30N6O2/c1-19-6-3-7-21(14-19)15-28(36)33-23-17-31-35(18-23)24-9-4-8-22(16-24)29(37)30-13-12-27-32-20(2)25-10-5-11-26(25)34-27/h3-4,6-9,14,16-18H,5,10-13,15H2,1-2H3,(H,30,37)(H,33,36)
• InChIKey: ZBZHOBYBOVHTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC Traditional name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• Synonyms: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664943
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1527762
• LogD (pH = 7.4): 4.1530967
• Log P: 4.153124
• Molar Refractivity: 145.5568 cm^3
• Polarizability: 54.366623 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.79
• LOG S: -8.95
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8