2-(2-aminoethyl)-N-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]quinazolin-4-amine

• ChemBase ID: 822846
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCNc1nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(NCCc2[nH]c3c(n2)ccc(c3C)C)c2c(n1)cccc2
• InChI: InChI=1S/C21H24N6/c1-13-7-8-17-20(14(13)2)26-19(25-17)10-12-23-21-15-5-3-4-6-16(15)24-18(27-21)9-11-22/h3-8H,9-12,22H2,1-2H3,(H,25,26)(H,23,24,27)
• InChIKey: SIPZHUVXYADNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[2-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)ethyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997904
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4420121
• LogD (pH = 7.4): 1.7188315
• Log P: 3.816086
• Molar Refractivity: 109.6232 cm^3
• Polarizability: 43.435802 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.41
• LOG S: -4.84
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6