4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 416410
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: n1c(c(C(=O)NCCCOc2cnccc2)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCCOc1cccnc1
• InChI: InChI=1S/C17H16N4O3S/c22-16(19-7-3-8-24-12-4-1-6-18-10-12)13-11-20-15(21-17(13)23)14-5-2-9-25-14/h1-2,4-6,9-11H,3,7-8H2,(H,19,22)(H,20,21,23)
• InChIKey: GIFZOHHNZOBIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.67703
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.415393
• LogD (pH = 7.4): 2.4845934
• Log P: 2.4858088
• 摩尔折射率: 104.5535 cm^3
• 极化性: 35.874596 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.68
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7