6-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 675944
• Molecular Formular: C20H25N5O3S
• Molecular Mass: 415.5092
• Monoisotopic Mass: 415.16781069
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1C(CCO)CCC1)cc(s2)C
• Canonical SMILES: OCCC1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C20H25N5O3S/c1-13-10-25-12-15(23-20(25)29-13)9-21-18(27)17-5-4-14(22-19(17)28)11-24-7-2-3-16(24)6-8-26/h4-5,10,12,16,26H,2-3,6-9,11H2,1H3,(H,21,27)(H,22,28)
• InChIKey: PRJANKYCWPUNHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.177714
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6973686
• LogD (pH = 7.4): -0.90198255
• Log P: -0.10727803
• Molar Refractivity: 124.8981 cm^3
• Polarizability: 42.190403 Å^3
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.42
• LOG S: -2.59
• Polar Surface Area: 102.73 Å^2
• Rotatable Bonds: 7