5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole

• ChemBase ID: 533840
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H22N4OS/c1-13-14-5-4-8-20(14)9-10-21(13)17(22)15-11-18-16(23-15)12-19-6-2-3-7-19/h4-5,8,11,13H,2-3,6-7,9-10,12H2,1H3
• InChIKey: ODDSVEYLKJEFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• IUPAC Traditional name: 5-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• Synonyms: 1-methyl-2-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6253087
• LogD (pH = 7.4): 1.6231163
• Log P: 1.6759156
• Molar Refractivity: 91.9284 cm^3
• Polarizability: 34.908073 Å^3
• Polar Surface Area: 41.37 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: 2.07
• LOG S: -3.38
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3