5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 691204
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: c1(C(=O)N2CC(CC2)COC)c(nc(s1)NC)C
• Canonical SMILES: COCC1CCN(C1)C(=O)c1sc(nc1C)NC
• InChI: InChI=1S/C12H19N3O2S/c1-8-10(18-12(13-2)14-8)11(16)15-5-4-9(6-15)7-17-3/h9H,4-7H2,1-3H3,(H,13,14)
• InChIKey: GRBQBEWOCLINGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine
• Synonyms: 5-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.841427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36945403
• LogD (pH = 7.4): 0.36964127
• Log P: 0.36964366
• Molar Refractivity: 72.7746 cm^3
• Polarizability: 26.773207 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.15
• LOG S: -3.16
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2