1-(2-ethoxyphenyl)-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 791557
• Molecular Formular: C25H22N6O2
• Molecular Mass: 438.48118
• Monoisotopic Mass: 438.18042397
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C25H22N6O2/c1-2-33-20-11-6-4-9-18(20)22-21-17(16-8-3-5-10-19(16)27-21)12-15-30(22)24(32)23-28-25-26-13-7-14-31(25)29-23/h3-11,13-14,22,27H,2,12,15H2,1H3
• InChIKey: REJNWLHTFVCYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-(2-ethoxyphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0300713
• LogD (pH = 7.4): 4.0300713
• Log P: 4.0300713
• Molar Refractivity: 136.5184 cm^3
• Polarizability: 47.89778 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.11
• LOG S: -5.38
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 2