N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 711328
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: c1(nc(nc2c1CNC2)C)NC1Cc2c(C1)cccc2
• Canonical SMILES: Cc1nc(NC2Cc3c(C2)cccc3)c2c(n1)CNC2
• InChI: InChI=1S/C16H18N4/c1-10-18-15-9-17-8-14(15)16(19-10)20-13-6-11-4-2-3-5-12(11)7-13/h2-5,13,17H,6-9H2,1H3,(H,18,19,20)
• InChIKey: FKMFPCUAGPDUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.630768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35786372
• LogD (pH = 7.4): 1.9590695
• Log P: 2.271172
• Molar Refractivity: 81.4818 cm^3
• Polarizability: 30.150558 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -1.69
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 2