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

• ChemBase编号: 657316
• 分子式: C20H23FN6O2
• 平均质量: 398.4340232
• 单一同位素质量: 398.18665223
• SMILES: n1c(N2CCC(C3(C(=O)NC(=O)N3)Cc3ccc(F)cc3)CC2)ncc(c1N)C
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccc(cc1)F)C1CCN(CC1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C20H23FN6O2/c1-12-11-23-18(24-16(12)22)27-8-6-14(7-9-27)20(17(28)25-19(29)26-20)10-13-2-4-15(21)5-3-13/h2-5,11,14H,6-10H2,1H3,(H2,22,23,24)(H2,25,26,28,29)
• InChIKey: MSDPIAOICPLWRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.852614
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2355245
• LogD (pH = 7.4): 2.2805488
• Log P: 2.4062858
• 摩尔折射率: 107.7731 cm^3
• 极化性: 39.448723 Å^3
• 极化表面积: 113.24 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: 3
• Log P: 3.06
• LOG S: -4.72
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4