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

• ChemBase编号: 402508
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)NC)CCC1)C)N1CCOCC1
• Canonical SMILES: CNC(=O)CN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-13-19-15(10-16(20-13)22-6-8-24-9-7-22)14-4-3-5-21(11-14)12-17(23)18-2/h10,14H,3-9,11-12H2,1-2H3,(H,18,23)
• InChIKey: MDBJDOFWMWQAQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.158368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6426536
• LogD (pH = 7.4): 0.7170908
• Log P: 0.8296169
• 摩尔折射率: 94.1306 cm^3
• 极化性: 35.448006 Å^3
• 极化表面积: 70.59 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: -0.08
• LOG S: -2.87
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4