(4aS,8aR)-6-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 747873
• Molecular Formular: C16H24N8O
• Molecular Mass: 344.41476
• Monoisotopic Mass: 344.20730743
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C16H24N8O/c1-18-5-7-24-12-4-6-23(9-10(12)2-3-13(24)25)15-11-8-19-22-14(11)20-16(17)21-15/h8,10,12,18H,2-7,9H2,1H3,(H3,17,19,20,21,22)/t10-,12+/m0/s1
• InChIKey: PMLARCTWLRJRIK-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6175685
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.3985415
• LogD (pH = 7.4): -3.1971052
• Log P: -1.7364491
• Molar Refractivity: 97.1653 cm^3
• Polarizability: 36.024914 Å^3
• Polar Surface Area: 116.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.75
• LOG S: -2.38
• Polar Surface Area: 116.06 Å^2
• Rotatable Bonds: 4