3-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 747161
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)Cc1sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CN1C(=O)NC(C1=O)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C19H23N5O2S/c1-12-16(27-13(2)22-12)11-24-17(25)19(23-18(24)26,14-5-8-20-9-6-14)15-4-3-7-21-10-15/h3-4,7,10,14,20H,5-6,8-9,11H2,1-2H3,(H,23,26)
• InChIKey: OSJKJKIJZOGARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.772755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.83719
• LogD (pH = 7.4): -2.107789
• Log P: 1.5263699E-5
• 摩尔折射率: 101.7202 cm^3
• 极化性: 39.413757 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.59
• LOG S: -3.37
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4