2-({6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-aminopyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 558165
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(N2C[C@H]3[C@@H](C2)CC=C(C3)C)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1nc(N)nc(c1)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C15H23N5O/c1-10-2-3-11-8-20(9-12(11)6-10)14-7-13(17-4-5-21)18-15(16)19-14/h2,7,11-12,21H,3-6,8-9H2,1H3,(H3,16,17,18,19)/t11-,12+/m1/s1
• InChIKey: HVBMYLNISCSVTC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-aminopyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-aminopyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.571189
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.03366636
• LogD (pH = 7.4): 1.2783064
• Log P: 1.4218247
• 摩尔折射率: 88.193 cm^3
• 极化性: 31.13475 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 2.73
• LOG S: -3.64
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4