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

• ChemBase编号: 384537
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nc(nc(c1)C1CCN(CC(=O)N)CC1)C)N1CCOCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C16H25N5O2/c1-12-18-14(10-16(19-12)21-6-8-23-9-7-21)13-2-4-20(5-3-13)11-15(17)22/h10,13H,2-9,11H2,1H3,(H2,17,22)
• InChIKey: MQTLAGGTVASKAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.414184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4983828
• LogD (pH = 7.4): 0.27886966
• Log P: 0.4480904
• 摩尔折射率: 89.3879 cm^3
• 极化性: 33.61263 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.79
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4