2-tert-butyl-4-hydroxy-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide

• ChemBase编号: 854813
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(nc(nc1)C(C)(C)C)O)C(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)C(C)(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-20(2,3)19-21-14-16(17(25)22-19)18(26)23(12-13-24)11-7-10-15-8-5-4-6-9-15/h4-10,14,24H,11-13H2,1-3H3,(H,21,22,25)/b10-7+
• InChIKey: UBRCNTFVVWOGQY-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.876481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.317372
• LogD (pH = 7.4): 4.317234
• Log P: 4.317375
• 摩尔折射率: 103.4388 cm^3
• 极化性: 38.527634 Å^3
• 极化表面积: 86.55 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: 1.71
• LOG S: -3.25
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7