2-[4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 794977
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2c(c(cc(n2)C)C)C#N)CC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCN(CC1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C19H25N5O2/c1-4-7-19(17(25)22-18(26)23-19)14-5-8-24(9-6-14)16-15(11-20)12(2)10-13(3)21-16/h10,14H,4-9H2,1-3H3,(H2,22,23,25,26)
• InChIKey: MXSGWNBEHDVNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.563911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.371636
• LogD (pH = 7.4): 2.4142458
• Log P: 2.4177928
• 摩尔折射率: 98.9082 cm^3
• 极化性: 37.176 Å^3
• 极化表面积: 98.12 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: 2
• Log P: 2.47
• LOG S: -4.17
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 4