5-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase编号: 334520
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: c1(C(=O)N2CCN(C(=O)c3[nH]ccc3)CC2)c(nc(nc1)c1sccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCN(CC1)C(=O)c1[nH]ccc1)c1cccs1
• InChI: InChI=1S/C18H17N5O3S/c24-16-12(11-20-15(21-16)14-4-2-10-27-14)17(25)22-6-8-23(9-7-22)18(26)13-3-1-5-19-13/h1-5,10-11,19H,6-9H2,(H,20,21,24)
• InChIKey: FRZUTGGCIBGSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• 别名: 5-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]carbonyl}-2-(2-thienyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.665512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.053038
• LogD (pH = 7.4): 2.052812
• Log P: 2.0530412
• 摩尔折射率: 111.8176 cm^3
• 极化性: 37.788483 Å^3
• 极化表面积: 102.42 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: 5
• 质子供体: 2
• Log P: -1.69
• LOG S: -1.86
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3