5-ethyl-N4-[2-methoxy-1-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 844462
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(NC(c2ncccc2)COC)c(cnc1N)CC
• Canonical SMILES: COCC(c1ccccn1)Nc1nc(N)ncc1CC
• InChI: InChI=1S/C14H19N5O/c1-3-10-8-17-14(15)19-13(10)18-12(9-20-2)11-6-4-5-7-16-11/h4-8,12H,3,9H2,1-2H3,(H3,15,17,18,19)
• InChIKey: DLIYNRQCKGFLKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[2-methoxy-1-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[2-methoxy-1-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-(2-methoxy-1-pyridin-2-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.27139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44785804
• LogD (pH = 7.4): 1.5189147
• Log P: 1.6780746
• 摩尔折射率: 80.2405 cm^3
• 极化性: 29.332926 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: 1.4
• LOG S: -0.25
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 6