6-ethyl-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 406941
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(nc(cc1N(Cc1nc(on1)C)C)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C16H24N6O/c1-4-13-10-15(21(3)11-14-17-12(2)23-20-14)19-16(18-13)22-8-6-5-7-9-22/h10H,4-9,11H2,1-3H3
• InChIKey: LNZVQFCJZRFUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(piperidin-1-yl)pyrimidin-4-amine
• 别名: 6-ethyl-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9016087
• LogD (pH = 7.4): 3.2119634
• Log P: 3.5274885
• 摩尔折射率: 92.3795 cm^3
• 极化性: 33.072403 Å^3
• 极化表面积: 71.18 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: 0
• Log P: 3.11
• LOG S: -4.16
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5