2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase ID: 706020
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C16H20N6/c1-3-14-18-7-10-8-22(9-13(10)19-14)16-20-12-6-4-5-11(12)15(17-2)21-16/h7H,3-6,8-9H2,1-2H3,(H,17,20,21)
• InChIKey: YZQUQDUBNGYMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC Traditional name: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• Synonyms: 2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2812542
• LogD (pH = 7.4): 2.5645154
• Log P: 2.7641253
• Molar Refractivity: 88.6222 cm^3
• Polarizability: 31.659016 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.69
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 3