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

• ChemBase编号: 316996
• 分子式: C21H21F3N6O
• 平均质量: 430.4262496
• 单一同位素质量: 430.17289398
• SMILES: C(c1ccc(c2nc(nnc2)NCC(N2CCOCC2)c2cnccc2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)c1cnnc(n1)NCC(c1cccnc1)N1CCOCC1)(F)F
• InChI: InChI=1S/C21H21F3N6O/c22-21(23,24)17-5-3-15(4-6-17)18-13-27-29-20(28-18)26-14-19(16-2-1-7-25-12-16)30-8-10-31-11-9-30/h1-7,12-13,19H,8-11,14H2,(H,26,28,29)
• InChIKey: CTQMXIRWGAAAQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.251551
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8966196
• LogD (pH = 7.4): 2.48303
• Log P: 2.4991655
• 摩尔折射率: 112.6828 cm^3
• 极化性: 41.966557 Å^3
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.92
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 6