2-{[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

• ChemBase ID: 539043
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)Cc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCc1ccc(nc1)c1nccn1Cc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23N5/c1-3-15-8-9-18(22-12-15)20-21-10-11-25(20)13-19-23-14(2)16-6-4-5-7-17(16)24-19/h8-12H,3-7,13H2,1-2H3
• InChIKey: FQUKAVINILPDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 2-{[2-(5-ethylpyridin-2-yl)imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
• Synonyms: 2-{[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9397395
• LogD (pH = 7.4): 3.9433331
• Log P: 3.9433792
• Molar Refractivity: 108.5619 cm^3
• Polarizability: 37.94228 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -4.56
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4