1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase ID: 365851
• Molecular Formular: C24H23N3OS
• Molecular Mass: 401.52392
• Monoisotopic Mass: 401.15618337
• SMILES: c12C(N(C(=O)CCc3sccc3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1cccs1
• InChI: InChI=1S/C24H23N3OS/c1-16-6-4-10-21(25-16)24-23-19(18-8-2-3-9-20(18)26-23)13-14-27(24)22(28)12-11-17-7-5-15-29-17/h2-10,15,24,26H,11-14H2,1H3
• InChIKey: JUSBIQYSEHGRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(thiophen-2-yl)propan-1-one
• Synonyms: 1-(6-methyl-2-pyridinyl)-2-[3-(2-thienyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1441765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2954097
• LogD (pH = 7.4): 4.3232107
• Log P: 4.3235774
• Molar Refractivity: 115.7826 cm^3
• Polarizability: 45.772415 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -6.88
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4