benzyl 3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

• ChemBase编号: 515355
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(nc(c1C)C)N)NC1CN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Nc1nc(N)nc(c1C)C)OCc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c1-12-13(2)20-17(19)22-16(12)21-15-8-9-23(10-15)18(24)25-11-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H3,19,20,21,22)
• InChIKey: SPTUBBYBACDJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
• 别名: benzyl 3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 17.823591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3458472
• LogD (pH = 7.4): 1.5676384
• Log P: 2.1491277
• 摩尔折射率: 98.6018 cm^3
• 极化性: 36.166653 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.94
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5