4-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 623344
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)CCC(=O)N)CC1)C)N1CCOCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C18H27N5O3/c1-13-20-15(12-17(21-13)22-8-10-26-11-9-22)14-4-6-23(7-5-14)18(25)3-2-16(19)24/h12,14H,2-11H2,1H3,(H2,19,24)
• InChIKey: FQUPQYJROFZLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-4-oxobutanamide
• IUPAC传统名: 4-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-4-oxobutanamide
• 别名: 4-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.982698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36201546
• LogD (pH = 7.4): 0.024172379
• Log P: 0.03222409
• 摩尔折射率: 98.4678 cm^3
• 极化性: 37.08652 Å^3
• 极化表面积: 101.65 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: 1
• Log P: -1.19
• LOG S: -2.13
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5