N,N-dimethyl-2-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]aniline

• ChemBase编号: 779572
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(c2c(N(C)C)cccc2)cc(n1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(nc(c1)c1ccccc1N(C)C)N1CCOCC1
• InChI: InChI=1S/C17H22N4O/c1-13-12-15(14-6-4-5-7-16(14)20(2)3)19-17(18-13)21-8-10-22-11-9-21/h4-7,12H,8-11H2,1-3H3
• InChIKey: YHKLHATXXBZTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]aniline
• IUPAC传统名: N,N-dimethyl-2-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]aniline
• 别名: N,N-dimethyl-2-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8411682
• LogD (pH = 7.4): 2.8898995
• Log P: 2.8905547
• 摩尔折射率: 89.9557 cm^3
• 极化性: 34.553825 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.94
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3