N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 661450
• Molecular Formular: C20H22N8
• Molecular Mass: 374.44228
• Monoisotopic Mass: 374.19674274
• SMILES: c12nc(nc(c1cnn2C)NCCCn1c(C2CC2)ccn1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCn1nccc1C1CC1)c1ccncc1
• InChI: InChI=1S/C20H22N8/c1-27-20-16(13-24-27)19(25-18(26-20)15-5-9-21-10-6-15)22-8-2-12-28-17(7-11-23-28)14-3-4-14/h5-7,9-11,13-14H,2-4,8,12H2,1H3,(H,22,25,26)
• InChIKey: UAGKTSKVBFQTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.210505
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9075254
• LogD (pH = 7.4): 1.9098876
• Log P: 1.9099178
• Molar Refractivity: 141.8684 cm^3
• Polarizability: 41.031013 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -4.53
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 7