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

• ChemBase编号: 441975
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(oc(n1)CN(c1nc(c2c(nc(cc2)C)C)ccn1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C21H20N6O/c1-14-9-10-17(15(2)23-14)18-11-12-22-21(24-18)27(3)13-19-25-26-20(28-19)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
• InChIKey: JUEQGSRPJDKUAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.230661
• LogD (pH = 7.4): 2.7071714
• Log P: 2.7185585
• 摩尔折射率: 118.854 cm^3
• 极化性: 41.933765 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: 3.09
• LOG S: -4.55
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5