2-[6-methyl-2-(methylamino)pyrimidin-4-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 617876
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(c1c(c2nc(nc(c2)C)NC)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CNc1nc(C)cc(n1)c1ccccc1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C19H26N4O/c1-12(2)23(13(3)4)18(24)16-10-8-7-9-15(16)17-11-14(5)21-19(20-6)22-17/h7-13H,1-6H3,(H,20,21,22)
• InChIKey: WTKXDSFMXRQLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-methyl-2-(methylamino)pyrimidin-4-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-[6-methyl-2-(methylamino)pyrimidin-4-yl]benzamide
• 别名: N,N-diisopropyl-2-[6-methyl-2-(methylamino)pyrimidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 16.656273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.18607
• LogD (pH = 7.4): 3.2101874
• Log P: 3.2105038
• 摩尔折射率: 99.4244 cm^3
• 极化性: 38.13534 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5