1-{2-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 324328
• Molecular Formular: C23H21N5O3
• Molecular Mass: 415.44454
• Monoisotopic Mass: 415.16443956
• SMILES: c12C(N(C(=O)Cn3[nH]c(=O)ccc3=O)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C23H21N5O3/c1-14-5-4-8-18(24-14)23-22-16(15-6-2-3-7-17(15)25-22)11-12-27(23)21(31)13-28-20(30)10-9-19(29)26-28/h2-10,23,25H,11-13H2,1H3,(H,26,29)
• InChIKey: SHJWQCFHSJESJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-{2-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-2H-pyridazine-3,6-dione
• Synonyms: 1-{2-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,2-dihydro-3,6-pyridazinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.419888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81466067
• LogD (pH = 7.4): 0.8420979
• Log P: 0.8428321
• Molar Refractivity: 114.4048 cm^3
• Polarizability: 44.481884 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -5.42
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3