[(3R,4R)-1-[2-amino-6-(dimethylamino)pyrimidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 453554
• 分子式: C16H30N6O2
• 平均质量: 338.4484
• 单一同位素质量: 338.24302423
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cc(nc1N)N(C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(nc(n1)N)N(C)C)C
• InChI: InChI=1S/C16H30N6O2/c1-20(2)14-7-15(19-16(17)18-14)22-9-12(13(10-22)11-23)8-21(3)5-6-24-4/h7,12-13,23H,5-6,8-11H2,1-4H3,(H2,17,18,19)/t12-,13-/m1/s1
• InChIKey: PGMKSEGKMRVMHY-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-amino-6-(dimethylamino)pyrimidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-amino-6-(dimethylamino)pyrimidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[2-amino-6-(dimethylamino)pyrimidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.4071455
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.2418704
• LogD (pH = 7.4): -1.4554434
• Log P: 0.31186867
• 摩尔折射率: 99.7672 cm^3
• 极化性: 36.17895 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -0.04
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8