6-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase ID: 779960
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1c(C)nc2n1ccs2)Cc1cccnc1
• InChI: InChI=1S/C18H19N5O2S/c1-12-16(23-7-8-26-18(23)20-12)17(25)22(10-13-3-2-6-19-9-13)11-14-4-5-15(24)21-14/h2-3,6-9,14H,4-5,10-11H2,1H3,(H,21,24)/t14-/m0/s1
• InChIKey: BSYQDGJFQWCDKC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC Traditional name: 6-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• Synonyms: 6-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.685317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11503568
• LogD (pH = 7.4): -0.042972032
• Log P: -0.04195202
• Molar Refractivity: 109.268 cm^3
• Polarizability: 36.863567 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -2.08
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 5