N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 428756
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H17N5OS/c1-10-13(12-2-3-17-6-11(12)7-18-10)8-19-15(22)14-9-21-4-5-23-16(21)20-14/h4-5,7,9,17H,2-3,6,8H2,1H3,(H,19,22)
• InChIKey: AVZMKFSXFSAPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5390484
• LogD (pH = 7.4): -1.0067734
• Log P: 0.48982564
• Molar Refractivity: 100.7203 cm^3
• Polarizability: 33.38145 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -1.64
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3