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

• ChemBase ID: 403767
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(c2n(Cc3nc4c(c(n3)C)CCCC4)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc(nc2c1CCCC2)Cn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C17H20N6/c1-11-13-5-3-4-6-14(13)22-15(21-11)9-23-8-7-18-17(23)16-12(2)19-10-20-16/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)
• InChIKey: YSMZIMKVDIYLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 4-methyl-2-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-5,6,7,8-tetrahydroquinazoline
• Synonyms: 4-methyl-2-[(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)methyl]-5,6,7,8-tetrahydroquinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2229042
• LogD (pH = 7.4): 1.7469511
• Log P: 1.760553
• Molar Refractivity: 98.8724 cm^3
• Polarizability: 33.795586 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.62
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3