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

• ChemBase编号: 623973
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: n1c(noc1CNc1nc(c2cnccc2)ccn1)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C14H14N6OS/c1-22-9-12-19-13(21-20-12)8-17-14-16-6-4-11(18-14)10-3-2-5-15-7-10/h2-7H,8-9H2,1H3,(H,16,17,18)
• InChIKey: ITYWDFVYZVGQDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.986217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7438436
• LogD (pH = 7.4): 1.7695936
• Log P: 1.7699324
• 摩尔折射率: 87.1297 cm^3
• 极化性: 33.021946 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.15
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6