6-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 355911
• 分子式: C17H16N4O2S2
• 平均质量: 372.46454
• 单一同位素质量: 372.07146777
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(c2cc(=O)[nH]cn2)CCC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H16N4O2S2/c22-15-7-12(18-10-19-15)11-3-1-5-21(8-11)17(23)13-9-25-16(20-13)14-4-2-6-24-14/h2,4,6-7,9-11H,1,3,5,8H2,(H,18,19,22)
• InChIKey: FZAXQHQKRFPXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}piperidin-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.42915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7440134
• LogD (pH = 7.4): 1.7404964
• Log P: 1.7440759
• 摩尔折射率: 107.8696 cm^3
• 极化性: 36.781506 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.46
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3