2-[({5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine

• ChemBase编号: 508170
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)oc(cc1)CSc1ncccn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5O2S/c24-17(23-10-1-3-13(11-23)16-19-8-9-20-16)15-5-4-14(25-15)12-26-18-21-6-2-7-22-18/h2,4-9,13H,1,3,10-12H2,(H,19,20)
• InChIKey: YKMBVIRPODQKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• IUPAC传统名: 2-[({5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• 别名: 2-{[(5-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-furyl)methyl]thio}pyrimidine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7738828
• LogD (pH = 7.4): 1.4872438
• Log P: 1.5299709
• 摩尔折射率: 100.4209 cm^3
• 极化性: 37.67709 Å^3
• 极化表面积: 87.91 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: 0.93
• LOG S: -2.69
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5