2-(4-tert-butylphenoxymethyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 754762
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H27N5O3/c1-5-27-14-23-10-16(27)11-25-20(28)18-12-24-19(26-21(18)29)13-30-17-8-6-15(7-9-17)22(2,3)4/h6-10,12,14H,5,11,13H2,1-4H3,(H,25,28)(H,24,26,29)
• InChIKey: RXOLPBOJNTYUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-N-[(3-ethylimidazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-[(4-tert-butylphenoxy)methyl]-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.568153
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.072153
• LogD (pH = 7.4): 3.6061192
• Log P: 3.6432567
• 摩尔折射率: 115.3344 cm^3
• 极化性: 43.246513 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.67
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8