2-(4-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)pyrimidine

• ChemBase ID: 362912
• Molecular Formular: C27H23N5O
• Molecular Mass: 433.50442
• Monoisotopic Mass: 433.19026038
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C27H23N5O/c1-2-7-23-21(6-1)22-13-17-32(26(25(22)31-23)24-8-3-4-14-28-24)18-19-9-11-20(12-10-19)33-27-29-15-5-16-30-27/h1-12,14-16,26,31H,13,17-18H2
• InChIKey: NSRCXUZOYXIZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)pyrimidine
• IUPAC Traditional name: 2-(4-{[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)pyrimidine
• Synonyms: 1-(2-pyridinyl)-2-[4-(2-pyrimidinyloxy)benzyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.576903
• LogD (pH = 7.4): 4.7508216
• Log P: 4.753559
• Molar Refractivity: 128.0168 cm^3
• Polarizability: 50.49585 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.72
• LOG S: -5.34
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5