5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-(thiophen-2-yl)pyrimidine

• ChemBase ID: 484437
• Molecular Formular: C20H25N5S
• Molecular Mass: 367.511
• Monoisotopic Mass: 367.18306683
• SMILES: n1(c(ncc1)C)CCC1N(Cc2cnc(c3sccc3)nc2)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C20H25N5S/c1-16-21-8-11-24(16)10-7-18-5-2-3-9-25(18)15-17-13-22-20(23-14-17)19-6-4-12-26-19/h4,6,8,11-14,18H,2-3,5,7,9-10,15H2,1H3
• InChIKey: OFGZIBZGESEQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 5-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-(thiophen-2-yl)pyrimidine
• Synonyms: 5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-2-(2-thienyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8846717
• LogD (pH = 7.4): 1.5175022
• Log P: 2.9811437
• Molar Refractivity: 116.6248 cm^3
• Polarizability: 41.106686 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -2.89
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6