1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propane-1,2-dione

• ChemBase编号: 752820
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(nc(nc(c1)C1CN(C(=O)C(=O)C)CCC1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCCN(C1)C(=O)C(=O)C
• InChI: InChI=1S/C17H24N4O3/c1-12(22)17(23)21-5-3-4-14(11-21)15-10-16(19-13(2)18-15)20-6-8-24-9-7-20/h10,14H,3-9,11H2,1-2H3
• InChIKey: ZKJKONCIKBAGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propane-1,2-dione
• IUPAC传统名: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propane-1,2-dione
• 别名: 1-{3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-1-oxoacetone

理论计算性质

JChem

• Acid pKa: 18.756548
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0935414
• LogD (pH = 7.4): 1.4615005
• Log P: 1.4689819
• 摩尔折射率: 90.9443 cm^3
• 极化性: 34.10089 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: -1.15
• LOG S: -1.95
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3