5-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine

• ChemBase ID: 709962
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(ncc(CN2CCC(Cn3cncc3)CC2)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C21H25N5/c1-17-3-2-4-20(11-17)21-23-12-19(13-24-21)15-25-8-5-18(6-9-25)14-26-10-7-22-16-26/h2-4,7,10-13,16,18H,5-6,8-9,14-15H2,1H3
• InChIKey: NBAPOWRDKIPUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• IUPAC Traditional name: 5-{[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• Synonyms: 5-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1613877
• LogD (pH = 7.4): 2.0578513
• Log P: 3.1359553
• Molar Refractivity: 115.9078 cm^3
• Polarizability: 40.62004 Å^3
• Polar Surface Area: 46.84 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: 2.65
• LOG S: -2.99
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5