N4-[(3S)-1-benzylpyrrolidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 666775
• Molecular Formular: C16H19N7
• Molecular Mass: 309.36896
• Monoisotopic Mass: 309.17019364
• SMILES: c1(nc(nc2c1cn[nH]2)N)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: Nc1nc(N[C@H]2CCN(C2)Cc2ccccc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C16H19N7/c17-16-20-14(13-8-18-22-15(13)21-16)19-12-6-7-23(10-12)9-11-4-2-1-3-5-11/h1-5,8,12H,6-7,9-10H2,(H4,17,18,19,20,21,22)/t12-/m0/s1
• InChIKey: SUEHAEQTZRYYLK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(3S)-1-benzylpyrrolidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(3S)-1-benzylpyrrolidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-[(3S*)-1-benzyl-3-pyrrolidinyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.325138
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9607711
• LogD (pH = 7.4): -0.16716829
• Log P: 0.7341117
• Molar Refractivity: 93.042 cm^3
• Polarizability: 34.060394 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.79
• LOG S: -2.83
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 4