4-(2,6-dimethylpyridin-3-yl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-amine

• ChemBase编号: 653891
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(noc1CCNc1nc(c2c(nc(cc2)C)C)ccn1)C(C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C18H22N6O/c1-11(2)17-23-16(25-24-17)8-10-20-18-19-9-7-15(22-18)14-6-5-12(3)21-13(14)4/h5-7,9,11H,8,10H2,1-4H3,(H,19,20,22)
• InChIKey: CDNADKAQNNONIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.414381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5027547
• LogD (pH = 7.4): 2.9846141
• Log P: 2.996075
• 摩尔折射率: 97.7333 cm^3
• 极化性: 37.00918 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: 2.34
• LOG S: -3.67
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6