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

• ChemBase编号: 858277
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: n1c(onc1C)c1cnc(N(C(C)C)C)cc1
• Canonical SMILES: CC(N(c1ccc(cn1)c1onc(n1)C)C)C
• InChI: InChI=1S/C12H16N4O/c1-8(2)16(4)11-6-5-10(7-13-11)12-14-9(3)15-17-12/h5-8H,1-4H3
• InChIKey: FKHPPLZKFBFKKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6266546
• LogD (pH = 7.4): 2.7110746
• Log P: 2.71227
• 摩尔折射率: 78.1527 cm^3
• 极化性: 25.085766 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.15
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2