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

• ChemBase编号: 780591
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c(onc1C)c1cnc(N(Cc2cnccc2)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N(Cc1cccnc1)C
• InChI: InChI=1S/C15H15N5O/c1-11-18-15(21-19-11)13-5-6-14(17-9-13)20(2)10-12-4-3-7-16-8-12/h3-9H,10H2,1-2H3
• InChIKey: IHTYFUBXEAAURN-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-(pyridin-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
• 别名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2890124
• LogD (pH = 7.4): 2.4419043
• Log P: 2.444065
• 摩尔折射率: 91.441 cm^3
• 极化性: 30.094545 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: 1.49
• LOG S: -2.94
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4