2,6-dimethoxy-N-[1-(pyridin-2-yl)propan-2-yl]pyridine-3-carboxamide

• ChemBase编号: 563372
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)NC(Cc2ncccc2)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC(Cc1ccccn1)C
• InChI: InChI=1S/C16H19N3O3/c1-11(10-12-6-4-5-9-17-12)18-15(20)13-7-8-14(21-2)19-16(13)22-3/h4-9,11H,10H2,1-3H3,(H,18,20)
• InChIKey: RMRVFPVRCXZJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[1-(pyridin-2-yl)propan-2-yl]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-[1-(pyridin-2-yl)propan-2-yl]pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-(1-methyl-2-pyridin-2-ylethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.443055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9020399
• LogD (pH = 7.4): 1.9447474
• Log P: 1.9453226
• 摩尔折射率: 82.4813 cm^3
• 极化性: 31.544327 Å^3
• 极化表面积: 73.34 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: 2.1
• LOG S: -1.89
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6