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

• ChemBase编号: 600972
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(c1c(c2nc(cc(n2)C)NC)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CNc1cc(C)nc(n1)c1ccccc1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C19H26N4O/c1-12(2)23(13(3)4)19(24)16-10-8-7-9-15(16)18-21-14(5)11-17(20-6)22-18/h7-13H,1-6H3,(H,20,21,22)
• InChIKey: UWIZVVODOPLJLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1766412
• LogD (pH = 7.4): 3.5437188
• Log P: 3.5511816
• 摩尔折射率: 110.4388 cm^3
• 极化性: 37.44548 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: 1.58
• LOG S: -2.93
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5