2-[2-(furan-3-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine

• ChemBase ID: 630274
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1cocc1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cocc1
• InChI: InChI=1S/C22H21N3O/c1-15-5-4-8-20(23-15)22-21-18(17-6-2-3-7-19(17)24-21)9-11-25(22)13-16-10-12-26-14-16/h2-8,10,12,14,22,24H,9,11,13H2,1H3
• InChIKey: VWTDXNWBDMTDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(furan-3-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• IUPAC Traditional name: 2-[2-(furan-3-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• Synonyms: 2-(3-furylmethyl)-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): 3.5999897
• LogD (pH = 7.4): 3.7670057
• Log P: 3.7696118
• Molar Refractivity: 102.2706 cm^3
• Polarizability: 40.576637 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -4.4
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 3