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

• ChemBase编号: 747873
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.6175685
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.3985415
• LogD (pH = 7.4): -3.1971052
• Log P: -1.7364491
• 摩尔折射率: 97.1653 cm^3
• 极化性: 36.024914 Å^3
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.75
• LOG S: -2.38
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 4