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

• ChemBase编号: 649139
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: n1c(onc1C)c1cnc(N(Cc2cscc2)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N(Cc1cscc1)C
• InChI: InChI=1S/C14H14N4OS/c1-10-16-14(19-17-10)12-3-4-13(15-7-12)18(2)8-11-5-6-20-9-11/h3-7,9H,8H2,1-2H3
• InChIKey: ALADNORJZWHBPG-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-(thiophen-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(thiophen-3-ylmethyl)pyridin-2-amine
• 别名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3-thienylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3330793
• LogD (pH = 7.4): 3.4141893
• Log P: 3.415333
• 摩尔折射率: 90.7037 cm^3
• 极化性: 29.655396 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.81
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4