2-{2-[(2,3-difluorophenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine

• ChemBase ID: 643601
• Molecular Formular: C24H21F2N3
• Molecular Mass: 389.4404464
• Monoisotopic Mass: 389.17035413
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H21F2N3/c1-15-6-4-11-21(27-15)24-23-18(17-8-2-3-10-20(17)28-23)12-13-29(24)14-16-7-5-9-19(25)22(16)26/h2-11,24,28H,12-14H2,1H3
• InChIKey: HWWAJPFBUCRRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,3-difluorophenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• IUPAC Traditional name: 2-{2-[(2,3-difluorophenyl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• Synonyms: 2-(2,3-difluorobenzyl)-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.862351
• LogD (pH = 7.4): 4.914069
• Log P: 4.91477
• Molar Refractivity: 110.19 cm^3
• Polarizability: 42.956657 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.79
• LOG S: -5.93
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3