(1R,3s,6r,8S)-4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 688325
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c1(c2c(n(nc2C)C)ncn1)N1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C
• InChI: InChI=1S/C17H23N5/c1-10-15-16(21(2)20-10)18-9-19-17(15)22-8-13-4-11-3-12(5-13)7-14(22)6-11/h9,11-14H,3-8H2,1-2H3/t11-,12+,13+,14-
• InChIKey: QBPAJHQKRQPNOS-LVEBTZEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7416123
• LogD (pH = 7.4): 2.4725232
• Log P: 2.4988298
• Molar Refractivity: 98.2888 cm^3
• Polarizability: 33.079872 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -4.27
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 1