1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(1-ethyl-2-methyl-1H-indol-5-yl)urea

• ChemBase ID: 700963
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n1(c(cc2c1ccc(NC(=O)NCCCc1nc(sc1)N)c2)C)CC
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C18H23N5OS/c1-3-23-12(2)9-13-10-14(6-7-16(13)23)22-18(24)20-8-4-5-15-11-25-17(19)21-15/h6-7,9-11H,3-5,8H2,1-2H3,(H2,19,21)(H2,20,22,24)
• InChIKey: QIZMXMLXHULCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.353728
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7633512
• LogD (pH = 7.4): 2.8247833
• Log P: 2.82563
• Molar Refractivity: 103.3028 cm^3
• Polarizability: 39.086628 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.21
• LOG S: -4.55
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 6