5-(1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 341731
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: s1c(C2N(Cc3cnc(c4c(OC)cccc4)nc3)CCC2)ccc1C(=O)N
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C21H22N4O2S/c1-27-17-7-3-2-5-15(17)21-23-11-14(12-24-21)13-25-10-4-6-16(25)18-8-9-19(28-18)20(22)26/h2-3,5,7-9,11-12,16H,4,6,10,13H2,1H3,(H2,22,26)
• InChIKey: FBBWUKKILRNXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: 5-(1-{[2-(2-methoxyphenyl)-5-pyrimidinyl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.492643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2407892
• LogD (pH = 7.4): 2.8468347
• Log P: 3.1579506
• Molar Refractivity: 120.7155 cm^3
• Polarizability: 42.431526 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -3.63
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 6