4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-methyl-2-phenylpyrimidine

• ChemBase ID: 477627
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: n1c(N2CC(Cn3cncc3)CCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H23N5/c1-16-12-19(23-20(22-16)18-7-3-2-4-8-18)25-10-5-6-17(14-25)13-24-11-9-21-15-24/h2-4,7-9,11-12,15,17H,5-6,10,13-14H2,1H3
• InChIKey: LDAZCXIBNAZZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-methyl-2-phenylpyrimidine
• IUPAC Traditional name: 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-6-methyl-2-phenylpyrimidine
• Synonyms: 4-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-6-methyl-2-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.371359
• LogD (pH = 7.4): 3.677542
• Log P: 3.7789922
• Molar Refractivity: 111.5587 cm^3
• Polarizability: 38.375305 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -3.95
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4