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

• ChemBase编号: 448073
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n1c(noc1c1cnc(N(Cc2nccs2)C)cc1)c1c(C)cccc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)c1ccccc1C)Cc1nccs1
• InChI: InChI=1S/C19H17N5OS/c1-13-5-3-4-6-15(13)18-22-19(25-23-18)14-7-8-16(21-11-14)24(2)12-17-20-9-10-26-17/h3-11H,12H2,1-2H3
• InChIKey: COHIXSNYHOBYRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6936154
• LogD (pH = 7.4): 4.770463
• Log P: 4.77154
• 摩尔折射率: 123.9612 cm^3
• 极化性: 39.049015 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: 3.36
• LOG S: -4.86
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5