2-(2-methylphenyl)-5-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrimidine

• ChemBase ID: 600095
• Molecular Formular: C28H25N5
• Molecular Mass: 431.5316
• Monoisotopic Mass: 431.21099583
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H25N5/c1-19-8-2-3-9-21(19)28-30-16-20(17-31-28)18-33-15-13-23-22-10-4-5-11-24(22)32-26(23)27(33)25-12-6-7-14-29-25/h2-12,14,16-17,27,32H,13,15,18H2,1H3
• InChIKey: JDPKVBWPJLYYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-5-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(2-methylphenyl)-5-{[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrimidine
• Synonyms: 2-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-1-(2-pyridinyl)-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): 5.313365
• LogD (pH = 7.4): 5.406966
• Log P: 5.408301
• Molar Refractivity: 142.2823 cm^3
• Polarizability: 52.2757 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -6.33
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4