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

• ChemBase编号: 696550
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c2nc(nnc2)NCC(N2CCOCC2)c2cnccc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c1-14-4-5-18(27-14)16-12-22-24-19(23-16)21-13-17(15-3-2-6-20-11-15)25-7-9-26-10-8-25/h2-6,11-12,17H,7-10,13H2,1H3,(H,21,23,24)
• InChIKey: ZRQJSYPODLMAQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996896
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.28445488
• LogD (pH = 7.4): 0.86527115
• Log P: 0.88112515
• 摩尔折射率: 104.2497 cm^3
• 极化性: 39.62318 Å^3
• 极化表面积: 89.2 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: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.58
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6