5-ethyl-N4-methyl-N4-[2-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 429824
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1c(N(CC(N2CCOCC2)C)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N(CC(N1CCOCC1)C)C)N
• InChI: InChI=1S/C14H25N5O/c1-4-12-9-16-14(15)17-13(12)18(3)10-11(2)19-5-7-20-8-6-19/h9,11H,4-8,10H2,1-3H3,(H2,15,16,17)
• InChIKey: UWWJLYBQJKGYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-methyl-N4-[2-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-methyl-N4-[2-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-methyl-N~4~-(2-morpholin-4-ylpropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.565107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.67644477
• LogD (pH = 7.4): 1.5342885
• Log P: 1.7768061
• 摩尔折射率: 83.2654 cm^3
• 极化性: 30.645077 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -0.93
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 5