N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 336899
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C22H24N6O/c1-16-18-10-5-11-19(18)25-21(24-16)12-13-23-22(29)20-15-28(27-26-20)14-6-9-17-7-3-2-4-8-17/h2-4,6-9,15H,5,10-14H2,1H3,(H,23,29)/b9-6+
• InChIKey: IHMWHHGZLPMHTQ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.718221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1822078
• LogD (pH = 7.4): 3.182523
• Log P: 3.1825464
• Molar Refractivity: 124.3886 cm^3
• Polarizability: 41.945736 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.25
• LOG S: -6.75
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7