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

• ChemBase编号: 353441
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C17H25N7O2/c1-26-8-2-6-24-13-5-7-23(10-11(13)3-4-14(24)25)16-12-9-19-22-15(12)20-17(18)21-16/h9,11,13H,2-8,10H2,1H3,(H3,18,19,20,21,22)/t11-,13+/m0/s1
• InChIKey: COXNEIAZESRLRB-WCQYABFASA-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-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 5.617678
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0782949
• LogD (pH = 7.4): -0.7458859
• Log P: -0.16912962
• 摩尔折射率: 100.3498 cm^3
• 极化性: 37.04996 Å^3
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.98
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 5