N4-[2-(1H-imidazol-2-yl)ethyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 552871
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: n1c(nc2c(c1NCCc1ncc[nH]1)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2ncc[nH]2)c2c(n1)CCCC2)C
• InChI: InChI=1S/C15H22N6/c1-21(2)15-19-12-6-4-3-5-11(12)14(20-15)18-8-7-13-16-9-10-17-13/h9-10H,3-8H2,1-2H3,(H,16,17)(H,18,19,20)
• InChIKey: RFEDUGHESPMVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(1H-imidazol-2-yl)ethyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-[2-(1H-imidazol-2-yl)ethyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-[2-(1H-imidazol-2-yl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43748564
• LogD (pH = 7.4): 1.6788441
• Log P: 2.1461535
• Molar Refractivity: 86.2564 cm^3
• Polarizability: 30.995699 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -3.57
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5