4-hydroxy-2-methyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 361663
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C15H18N4O3/c1-10-5-3-6-13(20)19(10)8-4-7-16-14(21)12-9-17-11(2)18-15(12)22/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,21)(H,17,18,22)
• InChIKey: WMWPYWTWIRODRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.948133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0578672
• LogD (pH = 7.4): 1.0577533
• Log P: 1.0578727
• 摩尔折射率: 85.2737 cm^3
• 极化性: 30.375248 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.79
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5