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

• ChemBase ID: 594165
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: c1(c2c(nc(n1)C)CNC2)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(c1nc(C)nc2c1CNC2)C
• InChI: InChI=1S/C15H22N6/c1-11-18-14-9-16-8-13(14)15(19-11)20(2)6-4-5-12-7-17-21(3)10-12/h7,10,16H,4-6,8-9H2,1-3H3
• InChIKey: XSAACHCPDUNCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32042366
• LogD (pH = 7.4): 1.2781181
• Log P: 1.5873319
• Molar Refractivity: 96.2412 cm^3
• Polarizability: 31.364803 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -1.73
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5