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

• ChemBase编号: 319993
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1c(nncc1c1cc(OC)ccc1)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C21H24N6O2/c1-28-18-4-2-3-17(13-18)19-14-24-26-21(25-19)23-15-20(16-5-7-22-8-6-16)27-9-11-29-12-10-27/h2-8,13-14,20H,9-12,15H2,1H3,(H,23,25,26)
• InChIKey: VXZLYSFFHJLGCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.24592
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.78479975
• LogD (pH = 7.4): 1.4435322
• Log P: 1.4636459
• 摩尔折射率: 113.1723 cm^3
• 极化性: 43.49837 Å^3
• 极化表面积: 85.29 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: 7
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.35
• 极化表面积: 85.29 Å^2
• 可自由旋转的化学键: 6