5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 490466
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)c1cc(C)nc(n1)N)c1ccccn1
• InChI: InChI=1S/C18H21N7O2/c1-11-10-14(22-16(19)21-11)25-8-5-12(6-9-25)18(13-4-2-3-7-20-13)15(26)23-17(27)24-18/h2-4,7,10,12H,5-6,8-9H2,1H3,(H2,19,21,22)(H2,23,24,26,27)
• InChIKey: FDZCFCWUSOEKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.725852
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0880139
• LogD (pH = 7.4): 0.05029766
• Log P: 0.63956994
• 摩尔折射率: 99.8231 cm^3
• 极化性: 37.021423 Å^3
• 极化表面积: 126.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.49
• LOG S: -2.3
• 极化表面积: 126.13 Å^2
• 可自由旋转的化学键: 3