4-(6-methoxypyridin-2-yl)-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}phenol

• ChemBase ID: 384798
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)Cc1cc(c2nc(OC)ccc2)ccc1O
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN1CCc2c(C1)[nH]c1c2cccc1)O
• InChI: InChI=1S/C24H23N3O2/c1-29-24-8-4-7-20(26-24)16-9-10-23(28)17(13-16)14-27-12-11-19-18-5-2-3-6-21(18)25-22(19)15-27/h2-10,13,25,28H,11-12,14-15H2,1H3
• InChIKey: MVIOIZMUOYOCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxypyridin-2-yl)-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}phenol
• IUPAC Traditional name: 4-(6-methoxypyridin-2-yl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}phenol
• Synonyms: 4-(6-methoxy-2-pyridinyl)-2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylmethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.375147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.844362
• LogD (pH = 7.4): 4.3081107
• Log P: 4.351425
• Molar Refractivity: 114.8518 cm^3
• Polarizability: 46.477875 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.17
• LOG S: -4.5
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3