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

• ChemBase ID: 822171
• Molecular Formular: C17H23N7
• Molecular Mass: 325.41142
• Monoisotopic Mass: 325.20149377
• SMILES: c12c(c(nc(n1)C)NCC1(Cn3nc(cc3C)C)CC1)cnn2C
• Canonical SMILES: Cc1nc(NCC2(CC2)Cn2nc(cc2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H23N7/c1-11-7-12(2)24(22-11)10-17(5-6-17)9-18-15-14-8-19-23(4)16(14)21-13(3)20-15/h7-8H,5-6,9-10H2,1-4H3,(H,18,20,21)
• InChIKey: JHKGYMQMOCIGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.09254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4236777
• LogD (pH = 7.4): 1.6396949
• Log P: 1.6432616
• Molar Refractivity: 117.5938 cm^3
• Polarizability: 35.181633 Å^3
• Polar Surface Area: 73.45 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: 1.74
• LOG S: -3.06
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5