2-tert-butyl-4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 520642
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(c(C(=O)NCCCOc2cnccc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCCOc1cccnc1
• InChI: InChI=1S/C17H22N4O3/c1-17(2,3)16-20-11-13(15(23)21-16)14(22)19-8-5-9-24-12-6-4-7-18-10-12/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,19,22)(H,20,21,23)
• InChIKey: ZMFTYTHWZUSJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889493
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7079723
• LogD (pH = 7.4): 2.7772598
• Log P: 2.7783842
• 摩尔折射率: 90.5793 cm^3
• 极化性: 34.20238 Å^3
• 极化表面积: 97.23 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: 1.95
• LOG S: -3.27
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7