N-[2-(benzyloxy)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 366275
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(c(C(=O)NCCOCc2ccccc2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NCCOCc1ccccc1
• InChI: InChI=1S/C20H19N3O3/c24-19(21-11-12-26-14-15-7-3-1-4-8-15)17-13-22-18(23-20(17)25)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,21,24)(H,22,23,25)
• InChIKey: JLFBEPHRUCRYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.790844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.015018
• LogD (pH = 7.4): 4.01485
• Log P: 4.0150213
• 摩尔折射率: 110.059 cm^3
• 极化性: 38.06508 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.68
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7