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

• ChemBase ID: 519426
• Molecular Formular: C14H17N5
• Molecular Mass: 255.31828
• Monoisotopic Mass: 255.14839557
• SMILES: c1(nc(nc2c1CNC2)C)NCCc1ccncc1
• Canonical SMILES: Cc1nc(NCCc2ccncc2)c2c(n1)CNC2
• InChI: InChI=1S/C14H17N5/c1-10-18-13-9-16-8-12(13)14(19-10)17-7-4-11-2-5-15-6-3-11/h2-3,5-6,16H,4,7-9H2,1H3,(H,17,18,19)
• InChIKey: JMFTYZVTVCTLOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.836212
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2641098
• LogD (pH = 7.4): 0.6260583
• Log P: 0.94480723
• Molar Refractivity: 76.3451 cm^3
• Polarizability: 28.211487 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: 0.59
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4