5-(4-fluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 590442
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: n1c(nncc1c1ccc(cc1)F)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H21FN6O/c21-17-5-3-15(4-6-17)18-13-24-26-20(25-18)23-14-19(16-2-1-7-22-12-16)27-8-10-28-11-9-27/h1-7,12-13,19H,8-11,14H2,(H,23,25,26)
• InChIKey: CCQZKDAACAFPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-fluorophenyl)-N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.255975
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1613631
• LogD (pH = 7.4): 1.7478783
• Log P: 1.7640191
• 摩尔折射率: 106.9255 cm^3
• 极化性: 40.62993 Å^3
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.85
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 6