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

• ChemBase编号: 769477
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(noc1C(C)C)CN(c1nc(nc(c1)C)c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H20N6O/c1-11(2)17-20-14(22-24-17)10-23(4)15-8-12(3)19-16(21-15)13-6-5-7-18-9-13/h5-9,11H,10H2,1-4H3
• InChIKey: POONUDNBGMWZDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1684716
• LogD (pH = 7.4): 3.5994966
• Log P: 3.6090438
• 摩尔折射率: 103.6916 cm^3
• 极化性: 34.650993 Å^3
• 极化表面积: 80.83 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: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.39
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5