1-(2,2-dimethylpropyl)-4-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}pyrrolidin-2-one

• ChemBase编号: 410963
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)CC(Nc2nc(c3c(nc(cc3)C)C)ccn2)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C20H27N5O/c1-13-6-7-16(14(2)22-13)17-8-9-21-19(24-17)23-15-10-18(26)25(11-15)12-20(3,4)5/h6-9,15H,10-12H2,1-5H3,(H,21,23,24)
• InChIKey: VYQBOMHHAHXKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}pyrrolidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-4-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.26757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.655337
• LogD (pH = 7.4): 2.1339767
• Log P: 2.1453948
• 摩尔折射率: 102.8955 cm^3
• 极化性: 40.31869 Å^3
• 极化表面积: 71.01 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: 2.59
• LOG S: -3.99
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5