N-methyl-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 652680
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(onc1C(C)C)c1cnc(N(Cc2cnccc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C17H19N5O/c1-12(2)16-20-17(23-21-16)14-6-7-15(19-10-14)22(3)11-13-5-4-8-18-9-13/h4-10,12H,11H2,1-3H3
• InChIKey: GZVIQGVXNOBKIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(pyridin-3-ylmethyl)pyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(3-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.474702
• LogD (pH = 7.4): 3.6275368
• Log P: 3.6296966
• 摩尔折射率: 100.6424 cm^3
• 极化性: 33.775623 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.86
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4