3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}propanamide

• ChemBase编号: 830601
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C16H17N5O3S/c22-13(2-1-12-14(23)21-16(24)20-12)18-8-5-11-9-25-15(19-11)10-3-6-17-7-4-10/h3-4,6-7,9,12H,1-2,5,8H2,(H,18,22)(H2,20,21,23,24)
• InChIKey: LKEKGEABYGGOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.635434
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3123563
• LogD (pH = 7.4): -0.31155628
• Log P: -0.30902514
• 摩尔折射率: 99.9922 cm^3
• 极化性: 35.199894 Å^3
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.73
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 7