2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase ID: 770950
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H34N4O2/c1-4-24-26(25(32)15-18(3)31(24)16-19-9-8-13-29(19)5-2)27(33)30-14-12-21-20-10-6-7-11-22(20)28-23(21)17-30/h6-7,10-11,15,19,28H,4-5,8-9,12-14,16-17H2,1-3H3
• InChIKey: JMMUJXKKZJFODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridin-4-one
• Synonyms: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47795427
• LogD (pH = 7.4): 2.2080946
• Log P: 3.4352617
• Molar Refractivity: 135.6283 cm^3
• Polarizability: 51.812008 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -4.26
• Polar Surface Area: 61.34 Å^2
• Rotatable Bonds: 3