2-[2-(4-tert-butylphenoxymethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 767129
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(c2cc(C(=O)O)ccn2)ccnc1COc1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H21N3O3/c1-21(2,3)15-4-6-16(7-5-15)27-13-19-23-11-9-17(24-19)18-12-14(20(25)26)8-10-22-18/h4-12H,13H2,1-3H3,(H,25,26)
• InChIKey: QLNGDMOEDKHRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-tert-butylphenoxymethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(4-tert-butylphenoxymethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-{2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.587912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4920452
• LogD (pH = 7.4): 1.0144734
• Log P: 4.401539
• 摩尔折射率: 101.4662 cm^3
• 极化性: 40.323402 Å^3
• 极化表面积: 85.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.11
• 极化表面积: 85.2 Å^2
• 可自由旋转的化学键: 6