3-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 328192
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)CC(C)C
• Canonical SMILES: CC(CC1c2[nH]c3c(c2CCN1C(=O)c1cnc2n(c1=O)cccc2)cccc3)C
• InChI: InChI=1S/C24H24N4O2/c1-15(2)13-20-22-17(16-7-3-4-8-19(16)26-22)10-12-27(20)23(29)18-14-25-21-9-5-6-11-28(21)24(18)30/h3-9,11,14-15,20,26H,10,12-13H2,1-2H3
• InChIKey: OZZLMDZVAMHLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-[(1-isobutyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.290492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.219528
• LogD (pH = 7.4): 3.2195287
• Log P: 3.219529
• Molar Refractivity: 117.5976 cm^3
• Polarizability: 45.232983 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -5.33
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2