4,5-dimethyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 851215
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c(c(ncn1)C)C)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C15H21N5O/c1-10-11(2)16-9-17-15(10)20-6-4-13(5-7-20)8-14-18-12(3)19-21-14/h9,13H,4-8H2,1-3H3
• InChIKey: HUTDUGDQVCBIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidine
• 别名: 4,5-dimethyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9629393
• LogD (pH = 7.4): 2.4277885
• Log P: 2.4387803
• 摩尔折射率: 83.1496 cm^3
• 极化性: 29.9362 Å^3
• 极化表面积: 67.94 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: 1.34
• LOG S: -3.84
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3