5-ethyl-N4-[3-(pyridin-3-yloxy)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 750956
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(c(cnc1N)CC)NCCCOc1cnccc1
• Canonical SMILES: CCc1cnc(nc1NCCCOc1cccnc1)N
• InChI: InChI=1S/C14H19N5O/c1-2-11-9-18-14(15)19-13(11)17-7-4-8-20-12-5-3-6-16-10-12/h3,5-6,9-10H,2,4,7-8H2,1H3,(H3,15,17,18,19)
• InChIKey: QXNCTVDLTFFAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[3-(pyridin-3-yloxy)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[3-(pyridin-3-yloxy)propyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[3-(pyridin-3-yloxy)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.58605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07426503
• LogD (pH = 7.4): 1.2192917
• Log P: 1.4111582
• 摩尔折射率: 80.7789 cm^3
• 极化性: 29.32246 Å^3
• 极化表面积: 85.95 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: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.55
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 7