2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase ID: 738962
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H19N3OS/c1-10(2)15-18-11(3)14(21-15)16(20)19-8-12(9-19)13-6-4-5-7-17-13/h4-7,10,12H,8-9H2,1-3H3
• InChIKey: HKKAJUSSJLMMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 2-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyridine
• Synonyms: 2-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1334765
• LogD (pH = 7.4): 2.166072
• Log P: 2.1665049
• Molar Refractivity: 82.8767 cm^3
• Polarizability: 31.656893 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.69
• LOG S: -0.69
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3