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

• ChemBase编号: 642505
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(onc1C)c1cnc(N(Cc2c(cncc2)C)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N(Cc1ccncc1C)C
• InChI: InChI=1S/C16H17N5O/c1-11-8-17-7-6-14(11)10-21(3)15-5-4-13(9-18-15)16-19-12(2)20-22-16/h4-9H,10H2,1-3H3
• InChIKey: FJDFCWJGKJBHBI-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-[(3-methylpyridin-4-yl)methyl]pyridin-2-amine
• IUPAC传统名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(3-methylpyridin-4-yl)methyl]pyridin-2-amine
• 别名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(3-methyl-4-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5832148
• LogD (pH = 7.4): 2.9373322
• Log P: 2.9438722
• 摩尔折射率: 96.4822 cm^3
• 极化性: 31.858555 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: 1.94
• LOG S: -3.28
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4