5-({[2-(2-aminoethyl)quinazolin-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 316294
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(nc2c1cccc2)CCN)C
• Canonical SMILES: NCCc1nc(NCc2ccc3c(c2)n(C)c(=O)n3C)c2c(n1)cccc2
• InChI: InChI=1S/C20H22N6O/c1-25-16-8-7-13(11-17(16)26(2)20(25)27)12-22-19-14-5-3-4-6-15(14)23-18(24-19)9-10-21/h3-8,11H,9-10,12,21H2,1-2H3,(H,22,23,24)
• InChIKey: NMLZJWPDXWATMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(2-aminoethyl)quinazolin-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({[2-(2-aminoethyl)quinazolin-4-yl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-({[2-(2-aminoethyl)quinazolin-4-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.83964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23803906
• LogD (pH = 7.4): 0.9113769
• Log P: 2.9113524
• Molar Refractivity: 106.7725 cm^3
• Polarizability: 40.866238 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.5
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 5