2-[4-(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 731360
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: n1c(cc(=O)[nH]c1CC)C1CCN(C(=O)C(=O)Nc2nccs2)CC1
• Canonical SMILES: CCc1nc(cc(=O)[nH]1)C1CCN(CC1)C(=O)C(=O)Nc1nccs1
• InChI: InChI=1S/C16H19N5O3S/c1-2-12-18-11(9-13(22)19-12)10-3-6-21(7-4-10)15(24)14(23)20-16-17-5-8-25-16/h5,8-10H,2-4,6-7H2,1H3,(H,17,20,23)(H,18,19,22)
• InChIKey: JIJQNXWBWXTPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-[4-(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]-2-oxo-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 9.174716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48786598
• LogD (pH = 7.4): 0.48145443
• Log P: 0.4879567
• 摩尔折射率: 94.3413 cm^3
• 极化性: 34.827843 Å^3
• 极化表面积: 103.76 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: -0.67
• LOG S: -2.58
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4