1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 402882
• 分子式: C13H22N6O
• 平均质量: 278.35338
• 单一同位素质量: 278.18550935
• SMILES: n1c(nc(c(c1NCCN1C(=O)NCC1)C)C)N(C)C
• Canonical SMILES: O=C1NCCN1CCNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C13H22N6O/c1-9-10(2)16-12(18(3)4)17-11(9)14-5-7-19-8-6-15-13(19)20/h5-8H2,1-4H3,(H,15,20)(H,14,16,17)
• InChIKey: DRTKNMRTYANBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.484253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1933852
• LogD (pH = 7.4): 0.11989745
• Log P: 0.512737
• 摩尔折射率: 81.1316 cm^3
• 极化性: 28.883888 Å^3
• 极化表面积: 73.39 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: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.63
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5