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

• ChemBase ID: 421810
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C18H21N7/c1-11(6-14-7-12(2)24-25-14)21-18-15-9-20-10-16(15)22-17(23-18)13-4-3-5-19-8-13/h3-5,7-8,11,20H,6,9-10H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: JVNNMQYGIANKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186988
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.75560385
• LogD (pH = 7.4): 0.9390112
• Log P: 1.3808925
• Molar Refractivity: 109.8174 cm^3
• Polarizability: 37.138252 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.41
• LOG S: -0.99
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 5