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

• ChemBase编号: 607623
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: n1c(onc1C)c1cnc(N(CCc2c(ncs2)C)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H17N5OS/c1-10-13(22-9-17-10)6-7-20(3)14-5-4-12(8-16-14)15-18-11(2)19-21-15/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: NNGKYHYNMYKMGA-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-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridin-2-amine
• IUPAC传统名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridin-2-amine
• 别名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7889233
• LogD (pH = 7.4): 2.8794816
• Log P: 2.8807688
• 摩尔折射率: 98.0473 cm^3
• 极化性: 32.31616 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: 2.65
• LOG S: -3.76
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5