5-ethyl-2-methyl-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 441693
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(ncc1CC)C)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)Oc1ncccn1)C
• InChI: InChI=1S/C16H21N5O/c1-3-13-11-19-12(2)20-15(13)21-9-5-14(6-10-21)22-16-17-7-4-8-18-16/h4,7-8,11,14H,3,5-6,9-10H2,1-2H3
• InChIKey: LEPYUDXDFYVDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidine
• 别名: 5-ethyl-2-methyl-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9332643
• LogD (pH = 7.4): 2.5690348
• Log P: 2.5889184
• 摩尔折射率: 86.3255 cm^3
• 极化性: 32.02109 Å^3
• 极化表面积: 64.03 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: 0
• Log P: 2.63
• LOG S: -3.63
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 4