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

• ChemBase编号: 862417
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C14H16N4O3/c1-9(21-11-4-3-5-15-7-11)6-17-13(19)12-8-16-10(2)18-14(12)20/h3-5,7-9H,6H2,1-2H3,(H,17,19)(H,16,18,20)
• InChIKey: FYXTUYHZRNCXRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.945151
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2719179
• LogD (pH = 7.4): 1.3392024
• Log P: 1.3402776
• 摩尔折射率: 76.4303 cm^3
• 极化性: 28.705925 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.84
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5