1-(2-amino-5-ethylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 733152
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: c1(nc(ncc1CC)N)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CCc1cnc(nc1N1CCC(C1)(O)CN(C)C)N
• InChI: InChI=1S/C13H23N5O/c1-4-10-7-15-12(14)16-11(10)18-6-5-13(19,9-18)8-17(2)3/h7,19H,4-6,8-9H2,1-3H3,(H2,14,15,16)
• InChIKey: HHCCGRQBFSZREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5-ethylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-(2-amino-5-ethylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-(2-amino-5-ethylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.985631
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6922615
• LogD (pH = 7.4): -1.0800886
• Log P: 0.76060003
• 摩尔折射率: 78.5206 cm^3
• 极化性: 28.734781 Å^3
• 极化表面积: 78.51 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: 0.01
• LOG S: -0.2
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4