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

• ChemBase ID: 610874
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1ccncc1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N7/c1-13-16(14(2)26-25-13)5-4-10-27(3)20-17-11-22-12-18(17)23-19(24-20)15-6-8-21-9-7-15/h6-9,22H,4-5,10-12H2,1-3H3,(H,25,26)
• InChIKey: WXEPRUYAPGHMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.38546523
• LogD (pH = 7.4): 2.0754774
• Log P: 2.5185702
• Molar Refractivity: 119.3962 cm^3
• Polarizability: 40.74395 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -2.15
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6