N-[(4-hydroxyphenyl)methyl]-2-(propan-2-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 586646
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(N(Cc1ccc(cc1)O)Cc1ccncc1)c1cnc(nc1)C(C)C
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1cnc(nc1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-15(2)20-23-11-18(12-24-20)21(27)25(14-17-7-9-22-10-8-17)13-16-3-5-19(26)6-4-16/h3-12,15,26H,13-14H2,1-2H3
• InChIKey: CHASDLIXVROTMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-2-(propan-2-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-2-isopropyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(4-hydroxybenzyl)-2-isopropyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.488854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8171206
• LogD (pH = 7.4): 2.9225225
• Log P: 2.9276648
• 摩尔折射率: 104.4691 cm^3
• 极化性: 39.39194 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -0.7
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6