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

• ChemBase编号: 372059
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: n1c(onc1C)c1cnc(N(Cc2nccs2)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N(Cc1nccs1)C
• InChI: InChI=1S/C13H13N5OS/c1-9-16-13(19-17-9)10-3-4-11(15-7-10)18(2)8-12-14-5-6-20-12/h3-7H,8H2,1-2H3
• InChIKey: UYXHUUVMHNMUNJ-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-(1,3-thiazol-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)pyridin-2-amine
• 别名: N-methyl-5-(3-methyl-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): 2.349973
• LogD (pH = 7.4): 2.4273088
• Log P: 2.4283938
• 摩尔折射率: 88.1333 cm^3
• 极化性: 28.808144 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.97
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4