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

• ChemBase ID: 454760
• Molecular Formular: C25H19N5O2
• Molecular Mass: 421.45066
• Monoisotopic Mass: 421.15387487
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H19N5O2/c31-24-18(15-27-21-10-4-6-13-29(21)24)25(32)30-14-11-17-16-7-1-2-8-19(16)28-22(17)23(30)20-9-3-5-12-26-20/h1-10,12-13,15,23,28H,11,14H2
• InChIKey: VQQSCVPUTDQPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.89
• LOG S: -5.8
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.3435948
• LogD (pH = 7.4): 2.349003
• Log P: 2.3490725
• Molar Refractivity: 121.184 cm^3
• Polarizability: 46.55363 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.143904
• H Acceptors: 4
• H Donor: 1