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

• ChemBase编号: 641016
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(onc1CC(C)C)c1cnc(N(Cc2c(cncc2)C)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N(Cc1ccncc1C)C)C
• InChI: InChI=1S/C19H23N5O/c1-13(2)9-17-22-19(25-23-17)15-5-6-18(21-11-15)24(4)12-16-7-8-20-10-14(16)3/h5-8,10-11,13H,9,12H2,1-4H3
• InChIKey: FQNRAUNWMOSCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methylpyridin-4-yl)methyl]pyridin-2-amine
• IUPAC传统名: N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methylpyridin-4-yl)methyl]pyridin-2-amine
• 别名: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9603894
• LogD (pH = 7.4): 4.3144727
• Log P: 4.321012
• 摩尔折射率: 110.2587 cm^3
• 极化性: 37.382435 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.48
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5