5-(pyridin-3-yl)-5-(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 319619
• 分子式: C19H18N6O2S
• 平均质量: 394.45022
• 单一同位素质量: 394.12119485
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(c2c3c(ncn2)scc3)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)c1ncnc2c1ccs2)c1cccnc1
• InChI: InChI=1S/C19H18N6O2S/c26-17-19(24-18(27)23-17,13-2-1-6-20-10-13)12-3-7-25(8-4-12)15-14-5-9-28-16(14)22-11-21-15/h1-2,5-6,9-12H,3-4,7-8H2,(H2,23,24,26,27)
• InChIKey: WZSXGBZFCVENSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyridin-3-yl)-5-(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(pyridin-3-yl)-5-(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-pyridin-3-yl-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.754152
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5685071
• LogD (pH = 7.4): 1.6346279
• Log P: 1.6374556
• 摩尔折射率: 104.2499 cm^3
• 极化性: 39.62584 Å^3
• 极化表面积: 100.11 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: 2
• Log P: 1.15
• LOG S: -3.06
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 3