2-({2-amino-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 566550
• 分子式: C12H20N6O
• 平均质量: 264.3268
• 单一同位素质量: 264.16985929
• SMILES: n1c(N2C[C@@H]3N[C@H](C2)CC3)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C12H20N6O/c13-12-16-10(14-3-4-19)5-11(17-12)18-6-8-1-2-9(7-18)15-8/h5,8-9,15,19H,1-4,6-7H2,(H3,13,14,16,17)/t8-,9+
• InChIKey: WBVMLFOWJIRTCQ-DTORHVGOSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.571068
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.329271
• LogD (pH = 7.4): -2.418623
• Log P: -0.03136619
• 摩尔折射率: 76.5472 cm^3
• 极化性: 27.401749 Å^3
• 极化表面积: 99.33 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: 4
• 质子供体: 4
• Log P: 0.58
• LOG S: -0.62
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 4