4-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}-6H,7H,8H-cyclopenta[g]quinazoline

• ChemBase ID: 598693
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CC2N(CC1)CCC2
• Canonical SMILES: Cc1nc(nc2c1cc1CCCc1c2)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H24N4/c1-13-17-10-14-4-2-5-15(14)11-18(17)21-19(20-13)23-9-8-22-7-3-6-16(22)12-23/h10-11,16H,2-9,12H2,1H3
• InChIKey: SZAXMXNSPJFJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}-6H,7H,8H-cyclopenta[g]quinazoline
• IUPAC Traditional name: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-4-methyl-6H,7H,8H-cyclopenta[g]quinazoline
• Synonyms: 2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44377276
• LogD (pH = 7.4): 2.0453234
• Log P: 3.6636322
• Molar Refractivity: 93.9091 cm^3
• Polarizability: 36.578297 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.7
• LOG S: -3.6
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1