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

• ChemBase编号: 699249
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(c(cnc1N)CC)NCC(Oc1cnccc1)C
• Canonical SMILES: CCc1cnc(nc1NCC(Oc1cccnc1)C)N
• InChI: InChI=1S/C14H19N5O/c1-3-11-8-18-14(15)19-13(11)17-7-10(2)20-12-5-4-6-16-9-12/h4-6,8-10H,3,7H2,1-2H3,(H3,15,17,18,19)
• InChIKey: RDECDXKDSVGFHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.579535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.441282
• LogD (pH = 7.4): 1.5835804
• Log P: 1.7677734
• 摩尔折射率: 80.3323 cm^3
• 极化性: 29.322208 Å^3
• 极化表面积: 85.95 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.48
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 6