2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 481975
• 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)NCC(n1cncc1)C
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)NCC(n1cncc1)C
• InChI: InChI=1S/C22H27N5O3/c1-15(27-10-9-23-14-27)11-25-20(28)18-12-24-19(26-21(18)29)13-30-17-7-5-16(6-8-17)22(2,3)4/h5-10,12,14-15H,11,13H2,1-4H3,(H,25,28)(H,24,26,29)
• InChIKey: SGCBTORUUPSKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-[2-(imidazol-1-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-[(4-tert-butylphenoxy)methyl]-4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.572916
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2527869
• LogD (pH = 7.4): 3.8249366
• Log P: 3.897226
• 摩尔折射率: 114.6035 cm^3
• 极化性: 43.32804 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: 2.95
• LOG S: -4.7
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8