2,6-dimethoxy-N-[1-(pyrimidin-4-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 762472
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(C(=O)NC(c2ncncc2)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C14H16N4O3/c1-9(11-6-7-15-8-16-11)17-13(19)10-4-5-12(20-2)18-14(10)21-3/h4-9H,1-3H3,(H,17,19)
• InChIKey: BCDLKKNMZBDQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[1-(pyrimidin-4-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-[1-(pyrimidin-4-yl)ethyl]pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-[1-(4-pyrimidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.259443
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1546358
• LogD (pH = 7.4): 1.1546603
• Log P: 1.1546612
• 摩尔折射率: 76.6782 cm^3
• 极化性: 28.846727 Å^3
• 极化表面积: 86.23 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: 1
• Log P: 1.05
• LOG S: -3.11
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 3