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

• ChemBase ID: 533108
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1CC(CC1)N)cc(s2)C
• Canonical SMILES: NC1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C18H22N6O2S/c1-11-7-24-10-14(22-18(24)27-11)6-20-16(25)15-3-2-13(21-17(15)26)9-23-5-4-12(19)8-23/h2-3,7,10,12H,4-6,8-9,19H2,1H3,(H,20,25)(H,21,26)
• InChIKey: UZZZFCDGFJNQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-aminopyrrolidin-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-[(3-aminopyrrolidin-1-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-[(3-aminopyrrolidin-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: 10.272557
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.024806
• LogD (pH = 7.4): -2.8271296
• Log P: -1.0169442
• Molar Refractivity: 117.0456 cm^3
• Polarizability: 39.39991 Å^3
• Polar Surface Area: 104.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.07
• LOG S: -3.27
• Polar Surface Area: 108.52 Å^2
• Rotatable Bonds: 5