N-(2-hydroxy-3-phenoxypropyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 523236
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(ncc(C(=O)NCC(COc2ccccc2)O)cn1)c1cnccc1
• Canonical SMILES: OC(CNC(=O)c1cnc(nc1)c1cccnc1)COc1ccccc1
• InChI: InChI=1S/C19H18N4O3/c24-16(13-26-17-6-2-1-3-7-17)12-23-19(25)15-10-21-18(22-11-15)14-5-4-8-20-9-14/h1-11,16,24H,12-13H2,(H,23,25)
• InChIKey: DHJAFFHEASOGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-3-phenoxypropyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxy-3-phenoxypropyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2-hydroxy-3-phenoxypropyl)-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.022142
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1366427
• LogD (pH = 7.4): 1.1448567
• Log P: 1.1449635
• 摩尔折射率: 106.4663 cm^3
• 极化性: 37.17741 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: 1.54
• LOG S: -3.07
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7