1-(4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase ID: 751384
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N1CC2N(CC1)CCC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCN2C(C1)CCC2)c1cccnc1
• InChI: InChI=1S/C21H26N6O/c1-15(28)26-9-6-18-19(14-26)23-20(16-4-2-7-22-12-16)24-21(18)27-11-10-25-8-3-5-17(25)13-27/h2,4,7,12,17H,3,5-6,8-11,13-14H2,1H3
• InChIKey: BYPRVUFGQNVANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• Synonyms: 7-acetyl-4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5628709
• LogD (pH = 7.4): 0.123554744
• Log P: 1.6922557
• Molar Refractivity: 119.5812 cm^3
• Polarizability: 41.696594 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.84
• LOG S: -2.68
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2