1-ethyl-4-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 680473
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc(cc(n1)C)NC1CC(=O)N(C1)CC)c1cnccc1
• Canonical SMILES: CCN1CC(CC1=O)Nc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H19N5O/c1-3-21-10-13(8-15(21)22)19-14-7-11(2)18-16(20-14)12-5-4-6-17-9-12/h4-7,9,13H,3,8,10H2,1-2H3,(H,18,19,20)
• InChIKey: UFNFVAHQLXUGPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• 别名: 1-ethyl-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.552359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66378486
• LogD (pH = 7.4): 1.1668842
• Log P: 1.1792005
• 摩尔折射率: 95.9247 cm^3
• 极化性: 32.34662 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.33
• LOG S: -3.36
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4