N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 608240
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: s1c(C(=O)NCc2c(N3CCOCC3)nccc2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H24N4O2S/c24-19(17-6-5-16(26-17)15-4-2-7-20-15)22-13-14-3-1-8-21-18(14)23-9-11-25-12-10-23/h1,3,5-6,8,15,20H,2,4,7,9-13H2,(H,22,24)
• InChIKey: AWVVLONSWKCNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.875958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7220681
• LogD (pH = 7.4): 0.06054071
• Log P: 2.107598
• Molar Refractivity: 103.4386 cm^3
• Polarizability: 39.01507 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.4
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5