2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 446534
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cc2c(nc(nc2C)N)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H21N7O2/c1-11-13(12(2)23-19(20)22-11)10-16(27)26-9-5-7-15(26)18-24-17(25-28-18)14-6-3-4-8-21-14/h3-4,6,8,15H,5,7,9-10H2,1-2H3,(H2,20,22,23)
• InChIKey: LMWRFBVJNLQNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: 4,6-dimethyl-5-(2-oxo-2-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}ethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1728872
• LogD (pH = 7.4): 1.341197
• Log P: 1.3438423
• 摩尔折射率: 114.1991 cm^3
• 极化性: 38.864414 Å^3
• 极化表面积: 123.92 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: 7
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.44
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 4