1-(2-methoxyethyl)-4-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 373189
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NC2CC(=O)N(C2)CCOC)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NC1CC(=O)N(C1)CCOC
• InChI: InChI=1S/C20H33N5O2/c1-4-5-17-12-19(22-15(2)21-17)24-8-6-16(7-9-24)23-18-13-20(26)25(14-18)10-11-27-3/h12,16,18,23H,4-11,13-14H2,1-3H3
• InChIKey: UYYVCBJCFZOLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0660012
• LogD (pH = 7.4): -0.49884814
• Log P: 1.4419861
• 摩尔折射率: 107.2089 cm^3
• 极化性: 40.96172 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 0.9
• LOG S: -2.71
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8