2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 622413
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O)C(=O)NCC1COCC1
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)NCC1COCC1
• InChI: InChI=1S/C21H27N3O4/c1-21(2,3)15-4-6-16(7-5-15)28-13-18-22-11-17(20(26)24-18)19(25)23-10-14-8-9-27-12-14/h4-7,11,14H,8-10,12-13H2,1-3H3,(H,23,25)(H,22,24,26)
• InChIKey: NSBZOBALYRXWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-[(4-tert-butylphenoxy)methyl]-4-hydroxy-N-(tetrahydrofuran-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.573105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6097956
• LogD (pH = 7.4): 3.6095166
• Log P: 3.6097994
• 摩尔折射率: 106.8379 cm^3
• 极化性: 40.57356 Å^3
• 极化表面积: 93.57 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: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.33
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 7