N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 507844
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(ncc(C(=O)NCC(c2ccc(cc2)O)O)cn1)c1cnccc1
• Canonical SMILES: Oc1ccc(cc1)C(CNC(=O)c1cnc(nc1)c1cccnc1)O
• InChI: InChI=1S/C18H16N4O3/c23-15-5-3-12(4-6-15)16(24)11-22-18(25)14-9-20-17(21-10-14)13-2-1-7-19-8-13/h1-10,16,23-24H,11H2,(H,22,25)
• InChIKey: YGQNWVTXLYFVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.471493
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.98434347
• LogD (pH = 7.4): 0.9889512
• Log P: 0.99271053
• 摩尔折射率: 102.5076 cm^3
• 极化性: 35.2607 Å^3
• 极化表面积: 108.23 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: 6
• 质子供体: 3
• Log P: 0.32
• LOG S: -2.66
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 5