3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 351577
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: N1(c2cc(NC(=O)NCCCc3nc(sc3)N)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(C)CCC1=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C18H23N5O2S/c1-12-7-8-16(24)23(12)15-6-2-4-13(10-15)22-18(25)20-9-3-5-14-11-26-17(19)21-14/h2,4,6,10-12H,3,5,7-9H2,1H3,(H2,19,21)(H2,20,22,25)
• InChIKey: MADPCSZCFAGGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.284419
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6298984
• LogD (pH = 7.4): 1.6913303
• Log P: 1.6921769
• Molar Refractivity: 102.7143 cm^3
• Polarizability: 38.241913 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.9
• LOG S: -3.55
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6