5-[1-methyl-5-(morpholin-4-yl)-1H-1,2,4-triazol-3-yl]pyridin-3-amine

• ChemBase编号: 691408
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: n1c(n(nc1c1cc(N)cnc1)C)N1CCOCC1
• Canonical SMILES: Nc1cncc(c1)c1nn(c(n1)N1CCOCC1)C
• InChI: InChI=1S/C12H16N6O/c1-17-12(18-2-4-19-5-3-18)15-11(16-17)9-6-10(13)8-14-7-9/h6-8H,2-5,13H2,1H3
• InChIKey: CAIFQBIVVSUDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-5-(morpholin-4-yl)-1H-1,2,4-triazol-3-yl]pyridin-3-amine
• IUPAC传统名: 5-[1-methyl-5-(morpholin-4-yl)-1,2,4-triazol-3-yl]pyridin-3-amine
• 别名: 5-(1-methyl-5-morpholin-4-yl-1H-1,2,4-triazol-3-yl)pyridin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5917352
• LogD (pH = 7.4): 0.6113888
• Log P: 0.6116465
• 摩尔折射率: 95.0665 cm^3
• 极化性: 27.0163 Å^3
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -1.84
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 2