5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 770706
• 分子式: C24H25N5O3S2
• 平均质量: 495.617
• 单一同位素质量: 495.13988169
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2c(nc(s2)C)C)CC1)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C1CCN(CC1)C(=O)c1sc(nc1C)C)c1cccnc1
• InChI: InChI=1S/C24H25N5O3S2/c1-15-20(34-16(2)26-15)21(30)28-9-5-18(6-10-28)24(19-4-3-8-25-12-19)22(31)29(23(32)27-24)13-17-7-11-33-14-17/h3-4,7-8,11-12,14,18H,5-6,9-10,13H2,1-2H3,(H,27,32)
• InChIKey: KTFPQNWEUXDJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-5-(3-pyridinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.328714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6298703
• LogD (pH = 7.4): 1.6859382
• Log P: 1.6872283
• 摩尔折射率: 129.0624 cm^3
• 极化性: 49.04147 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -6.45
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5