4-hydroxy-N,2-dimethyl-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide

• ChemBase编号: 719505
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(c1c(nc(nc1)C)O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cnc(nc1O)C)C)c1cccnc1
• InChI: InChI=1S/C17H22N4O2/c1-4-5-8-15(13-7-6-9-18-10-13)21(3)17(23)14-11-19-12(2)20-16(14)22/h6-7,9-11,15H,4-5,8H2,1-3H3,(H,19,20,22)
• InChIKey: NOEHJMYYFLEIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N,2-dimethyl-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N,2-dimethyl-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N,2-dimethyl-N-(1-pyridin-3-ylpentyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.936542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9676075
• LogD (pH = 7.4): 3.035659
• Log P: 3.0367494
• 摩尔折射率: 89.1134 cm^3
• 极化性: 33.49862 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: 0.88
• LOG S: -0.94
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6