(3S,4S)-4-methoxy-N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 677696
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: c12c(c(nc(n1)CCC)N[C@H]1CN(C[C@@H]1OC)C(C)C)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H]2CN(C[C@@H]2OC)C(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H28N6O/c1-6-7-15-20-16(12-8-18-22(4)17(12)21-15)19-13-9-23(11(2)3)10-14(13)24-5/h8,11,13-14H,6-7,9-10H2,1-5H3,(H,19,20,21)/t13-,14-/m0/s1
• InChIKey: UDQRLLBHZQACDR-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-methoxy-N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4S)-1-isopropyl-4-methoxy-N-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• Synonyms: N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.195318
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.78739846
• LogD (pH = 7.4): 0.9937603
• Log P: 2.1888196
• Molar Refractivity: 107.867 cm^3
• Polarizability: 36.759045 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -1.93
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6