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

• ChemBase编号: 745600
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H23N5O2/c1-13-10-14(2)22-16(21-13)12-20-18(24)17(15-4-3-5-19-11-15)23-6-8-25-9-7-23/h3-5,10-11,17H,6-9,12H2,1-2H3,(H,20,24)
• InChIKey: YGTQKJVHOVKDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.45043
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12508535
• LogD (pH = 7.4): 0.1877306
• Log P: 0.18858957
• 摩尔折射率: 94.0377 cm^3
• 极化性: 36.35409 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.76
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5