4-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-5-ethyl-2-methylpyrimidine

• ChemBase ID: 584568
• Molecular Formular: C19H29N5
• Molecular Mass: 327.46706
• Monoisotopic Mass: 327.24229595
• SMILES: c1(nc(ncc1CC)C)N1CCN(CCn2c(ccc2C)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)CCn1c(C)ccc1C)C
• InChI: InChI=1S/C19H29N5/c1-5-18-14-20-17(4)21-19(18)23-11-8-22(9-12-23)10-13-24-15(2)6-7-16(24)3/h6-7,14H,5,8-13H2,1-4H3
• InChIKey: YKAGKIQIDCIFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-5-ethyl-2-methylpyrimidine
• IUPAC Traditional name: 4-{4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl}-5-ethyl-2-methylpyrimidine
• Synonyms: 4-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-5-ethyl-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.61899185
• LogD (pH = 7.4): 2.7817178
• Log P: 3.4981556
• Molar Refractivity: 101.825 cm^3
• Polarizability: 37.644173 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.21
• LOG S: -3.32
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5