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

• ChemBase编号: 571964
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CCN(CC2)CCCCOC)cn1)O
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C18H25N5O3S/c1-13-20-15(12-27-13)16-19-11-14(17(24)21-16)18(25)23-8-6-22(7-9-23)5-3-4-10-26-2/h11-12H,3-10H2,1-2H3,(H,19,21,24)
• InChIKey: SOLRMUSVYPWERR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.58645
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4996381
• LogD (pH = 7.4): 1.9104226
• Log P: 2.0800002
• 摩尔折射率: 115.1803 cm^3
• 极化性: 39.935474 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.24
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 7