1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 699931
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(N1CC(c2nc(nc(c2)O)C)CCC1)C(N1CCOCC1)(C)C
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H28N4O3/c1-13-19-15(11-16(23)20-13)14-5-4-6-21(12-14)17(24)18(2,3)22-7-9-25-10-8-22/h11,14H,4-10,12H2,1-3H3,(H,19,20,23)
• InChIKey: VCGYSBNOZJWMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• 别名: 2-methyl-6-{1-[2-methyl-2-(4-morpholinyl)propanoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6223275
• LogD (pH = 7.4): 1.3518685
• Log P: 1.3767868
• 摩尔折射率: 95.7868 cm^3
• 极化性: 36.84423 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.93
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3