4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine

• ChemBase ID: 504521
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC2N(CC1)CCC2
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCN3C(C2)CCC3)c2c(n1)CNCC2
• InChI: InChI=1S/C20H25N5/c1-2-5-15(6-3-1)19-22-18-13-21-9-8-17(18)20(23-19)25-12-11-24-10-4-7-16(24)14-25/h1-3,5-6,16,21H,4,7-14H2
• InChIKey: UVYCJIJZVLMBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5569823
• LogD (pH = 7.4): 0.84706247
• Log P: 3.2049901
• Molar Refractivity: 112.1722 cm^3
• Polarizability: 39.173145 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -2.1
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2