3-(pyridin-3-yl)-N-(2,4,6-trimethylpyridin-3-yl)azetidine-1-carboxamide

• ChemBase编号: 543226
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)Nc2c(nc(cc2C)C)C)CC(C1)c1cnccc1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H20N4O/c1-11-7-12(2)19-13(3)16(11)20-17(22)21-9-15(10-21)14-5-4-6-18-8-14/h4-8,15H,9-10H2,1-3H3,(H,20,22)
• InChIKey: GCNVWYOCPYOPBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-3-yl)-N-(2,4,6-trimethylpyridin-3-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(pyridin-3-yl)-N-(2,4,6-trimethylpyridin-3-yl)azetidine-1-carboxamide
• 别名: 3-pyridin-3-yl-N-(2,4,6-trimethylpyridin-3-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.699753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07052513
• LogD (pH = 7.4): 1.0873926
• Log P: 1.167142
• 摩尔折射率: 86.7093 cm^3
• 极化性: 32.38598 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.22
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2