6-(morpholin-4-yl)-N4-[2-(phenylamino)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 366248
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(cc(nc1N)NCCNc1ccccc1)N1CCOCC1
• Canonical SMILES: Nc1nc(NCCNc2ccccc2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C16H22N6O/c17-16-20-14(12-15(21-16)22-8-10-23-11-9-22)19-7-6-18-13-4-2-1-3-5-13/h1-5,12,18H,6-11H2,(H3,17,19,20,21)
• InChIKey: XSGSATAMBLHSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N4-[2-(phenylamino)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-(morpholin-4-yl)-N4-[2-(phenylamino)ethyl]pyrimidine-2,4-diamine
• 别名: N~4~-(2-anilinoethyl)-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.047968
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.30842343
• LogD (pH = 7.4): 1.5889375
• Log P: 1.7253311
• 摩尔折射率: 95.9754 cm^3
• 极化性: 33.70398 Å^3
• 极化表面积: 88.33 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: 3
• 质子供体: 3
• Log P: 2.53
• LOG S: -3.65
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6