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

• ChemBase ID: 757293
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C18H24N4O2S/c1-3-15-12-25-17(21-15)9-20-18(23)14-4-5-16(19-8-14)22-7-6-13(10-22)11-24-2/h4-5,8,12-13H,3,6-7,9-11H2,1-2H3,(H,20,23)
• InChIKey: AOZSDQUMURBIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.307188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7508415
• LogD (pH = 7.4): 1.8382589
• Log P: 1.8395044
• Molar Refractivity: 99.5784 cm^3
• Polarizability: 37.259438 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -5.61
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5