ethyl 3-{[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]formamido}propanoate

• ChemBase ID: 843890
• Molecular Formular: C22H25N5O5
• Molecular Mass: 439.4644
• Monoisotopic Mass: 439.18556893
• SMILES: n1(c(c(cn1)C(=O)NCCC(=O)OCC)COC)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)NCCC(=O)OCC
• InChI: InChI=1S/C22H25N5O5/c1-4-32-20(28)10-12-23-21(29)16-13-25-27(18(16)14-30-2)22-24-11-9-17(26-22)15-7-5-6-8-19(15)31-3/h5-9,11,13H,4,10,12,14H2,1-3H3,(H,23,29)
• InChIKey: HHYKBWBKZRWWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]formamido}propanoate
• IUPAC Traditional name: ethyl 3-{[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]formamido}propanoate
• Synonyms: ethyl N-({5-(methoxymethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.035017
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7775351
• LogD (pH = 7.4): 1.7775358
• Log P: 1.7775366
• Molar Refractivity: 117.9788 cm^3
• Polarizability: 45.63659 Å^3
• Polar Surface Area: 117.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 1.45
• LOG S: -4.8
• Polar Surface Area: 117.46 Å^2
• Rotatable Bonds: 7