N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 492743
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)C(c1cccnc1)N1CCOCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-11-16(2)22-18(12-15)14-23(3)20(25)19(17-5-4-6-21-13-17)24-7-9-26-10-8-24/h4-6,11-13,19H,7-10,14H2,1-3H3
• InChIKey: XIYOSNLGOWNUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.56183624
• LogD (pH = 7.4): 1.0330793
• Log P: 1.041883
• 摩尔折射率: 100.53 cm^3
• 极化性: 39.07604 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.05
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5