(3R,4R)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-ethylpiperidine-3,4-diol

• ChemBase编号: 667987
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(nc(c2c(n1)cc(c(c2)OC)OC)N)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nc(N)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C17H24N4O4/c1-4-17(23)5-6-21(9-14(17)22)16-19-11-8-13(25-3)12(24-2)7-10(11)15(18)20-16/h7-8,14,22-23H,4-6,9H2,1-3H3,(H2,18,19,20)/t14-,17-/m1/s1
• InChIKey: WXDLSKFVWNLRNQ-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.38165
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.4093646
• LogD (pH = 7.4): 0.86839736
• Log P: 1.0929455
• 摩尔折射率: 95.099 cm^3
• 极化性: 36.767773 Å^3
• 极化表面积: 113.96 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: 6
• 质子供体: 3
• Log P: -0.02
• LOG S: -1.72
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 4