6-(1,4-diazepan-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 377254
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N2CCCNCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCNCCC1
• InChI: InChI=1S/C17H23N5OS/c1-2-14-12-24-16(21-14)11-20-17(23)13-4-5-15(19-10-13)22-8-3-6-18-7-9-22/h4-5,10,12,18H,2-3,6-9,11H2,1H3,(H,20,23)
• InChIKey: QQZPTGNHYYILDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,4-diazepan-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(1,4-diazepan-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-(1,4-diazepan-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.305401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.839484
• LogD (pH = 7.4): -0.79661274
• Log P: 1.3447609
• Molar Refractivity: 96.6055 cm^3
• Polarizability: 36.235897 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.64
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5