N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 564194
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H26N4OS/c25-20(18-14-21-19(26-18)15-23-8-1-2-9-23)22-13-16-6-5-7-17(12-16)24-10-3-4-11-24/h5-7,12,14H,1-4,8-11,13,15H2,(H,22,25)
• InChIKey: BVHCEZHIILUMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-(3-pyrrolidin-1-ylbenzyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3461303
• LogD (pH = 7.4): 2.4424253
• Log P: 2.4974694
• Molar Refractivity: 107.0185 cm^3
• Polarizability: 40.17116 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.22
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6