5-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 512818
• Molecular Formular: C18H22N6S
• Molecular Mass: 354.47248
• Monoisotopic Mass: 354.16266573
• SMILES: c1(sc(nc1C)CC)Cn1c(c2cnc(nc2)N2CCCC2)ncc1
• Canonical SMILES: CCc1nc(c(s1)Cn1ccnc1c1cnc(nc1)N1CCCC1)C
• InChI: InChI=1S/C18H22N6S/c1-3-16-22-13(2)15(25-16)12-24-9-6-19-17(24)14-10-20-18(21-11-14)23-7-4-5-8-23/h6,9-11H,3-5,7-8,12H2,1-2H3
• InChIKey: UEYICDKAUXYIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 5-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}-2-pyrrolidin-1-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4344723
• LogD (pH = 7.4): 2.8333008
• Log P: 2.8430152
• Molar Refractivity: 110.8552 cm^3
• Polarizability: 37.890427 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -4.33
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5