5-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 846721
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)Cc2c(nc(nc2C)N)C)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H26N6O3/c1-4-18(15(26)22-17(27)23-18)12-5-7-24(8-6-12)14(25)9-13-10(2)20-16(19)21-11(13)3/h12H,4-9H2,1-3H3,(H2,19,20,21)(H2,22,23,26,27)
• InChIKey: NBDNEVMBWBJEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• 别名: 5-{1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.154075
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7164117
• LogD (pH = 7.4): -0.54864854
• Log P: -0.5452448
• 摩尔折射率: 99.7846 cm^3
• 极化性: 37.559895 Å^3
• 极化表面积: 130.31 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: 5
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.37
• 极化表面积: 130.31 Å^2
• 可自由旋转的化学键: 4