N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase编号: 603395
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(onc1CNc1nc(ncc1CC)C)C1CCCC1
• Canonical SMILES: CCc1cnc(nc1NCc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C15H21N5O/c1-3-11-8-16-10(2)18-14(11)17-9-13-19-15(21-20-13)12-6-4-5-7-12/h8,12H,3-7,9H2,1-2H3,(H,16,17,18)
• InChIKey: TWULZBKVBXBUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.167612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7533412
• LogD (pH = 7.4): 3.4209375
• Log P: 3.4430423
• 摩尔折射率: 83.2775 cm^3
• 极化性: 30.011703 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.56
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5