2-(4-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}quinazolin-2-yl)ethan-1-amine

• ChemBase ID: 668472
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(c1nc(nc3c1cccc3)CCN)C2
• Canonical SMILES: NCCc1nc(N2CCc3c(C2)c2cc(C)ccc2[nH]3)c2c(n1)cccc2
• InChI: InChI=1S/C22H23N5/c1-14-6-7-19-16(12-14)17-13-27(11-9-20(17)24-19)22-15-4-2-3-5-18(15)25-21(26-22)8-10-23/h2-7,12,24H,8-11,13,23H2,1H3
• InChIKey: ZBAFRDXYWFHTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}quinazolin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}quinazolin-2-yl)ethanamine
• Synonyms: 2-[4-(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)quinazolin-2-yl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.166145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9581392
• LogD (pH = 7.4): 2.1048663
• Log P: 4.1038895
• Molar Refractivity: 110.2639 cm^3
• Polarizability: 43.70112 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.81
• LOG S: -5.16
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3