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

• ChemBase编号: 505502
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c(N2CCC(NC3CC(=O)N(C3)CC)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: CCN1CC(CC1=O)NC1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-3-26-15-19(14-21(26)28)24-18-9-11-27(12-10-18)20-13-16(2)23-22(25-20)17-7-5-4-6-8-17/h4-8,13,18-19,24H,3,9-12,14-15H2,1-2H3
• InChIKey: ASLFSVQOUSGKPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2939471
• LogD (pH = 7.4): 0.8175545
• Log P: 2.6849666
• 摩尔折射率: 122.4728 cm^3
• 极化性: 43.252243 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.92
• LOG S: -3.61
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5