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

• ChemBase编号: 429945
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)N)CCC1)C)N1CCOCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C16H25N5O2/c1-12-18-14(9-16(19-12)21-5-7-23-8-6-21)13-3-2-4-20(10-13)11-15(17)22/h9,13H,2-8,10-11H2,1H3,(H2,17,22)
• InChIKey: VBHJTKFWXJBAFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.78
• LOG S: -2.17
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 89.2339 cm^3
• 极化性: 33.61226 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.527347
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6928179
• LogD (pH = 7.4): 0.5185459
• Log P: 0.59403