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

• ChemBase编号: 489131
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(noc1C1CN(Cc2cnc(nc2)NCC)CCC1)c1cnccc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H23N7O/c1-2-21-19-22-9-14(10-23-19)12-26-8-4-6-16(13-26)18-24-17(25-27-18)15-5-3-7-20-11-15/h3,5,7,9-11,16H,2,4,6,8,12-13H2,1H3,(H,21,22,23)
• InChIKey: HTQAVHIMTCDPDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.66537875
• LogD (pH = 7.4): 1.130245
• Log P: 1.979006
• 摩尔折射率: 116.1066 cm^3
• 极化性: 39.217567 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.44
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6