5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

• ChemBase编号: 748172
• 分子式: C17H18N6O3S
• 平均质量: 386.42822
• 单一同位素质量: 386.11610947
• SMILES: c1(nc(no1)C)C1N(C(=O)c2c(nc(c3nc(sc3)C)nc2)O)CCCC1
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C17H18N6O3S/c1-9-19-16(26-22-9)13-5-3-4-6-23(13)17(25)11-7-18-14(21-15(11)24)12-8-27-10(2)20-12/h7-8,13H,3-6H2,1-2H3,(H,18,21,24)
• InChIKey: HCTGHLCWFYPZQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• 别名: 5-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.57489
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0227559
• LogD (pH = 7.4): 3.0224774
• Log P: 3.0227594
• 摩尔折射率: 109.6441 cm^3
• 极化性: 36.90565 Å^3
• 极化表面积: 118.13 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: 8
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.93
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 3