3-({4-[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-6-methylpyrimidin-2-yl}amino)phenol

• ChemBase编号: 438433
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(N2C[C@H]3[C@H]([C@@H](C2)CC3)N(C)C)cc(nc1Nc1cc(O)ccc1)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)c1cc(C)nc(n1)Nc1cccc(c1)O)C
• InChI: InChI=1S/C20H27N5O/c1-13-9-18(23-20(21-13)22-16-5-4-6-17(26)10-16)25-11-14-7-8-15(12-25)19(14)24(2)3/h4-6,9-10,14-15,19,26H,7-8,11-12H2,1-3H3,(H,21,22,23)/t14-,15+,19+
• InChIKey: BCFJRGIODCCITC-QWHZDKJVSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-6-methylpyrimidin-2-yl}amino)phenol
• IUPAC传统名: 3-({4-[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-6-methylpyrimidin-2-yl}amino)phenol
• 别名: 3-({4-[(8-syn)-8-(dimethylamino)-3-azabicyclo[3.2.1]oct-3-yl]-6-methylpyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.51374
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.33129
• LogD (pH = 7.4): 0.5225025
• Log P: 2.372231
• 摩尔折射率: 104.9507 cm^3
• 极化性: 39.414543 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 2.32
• LOG S: -3.21
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4