N4-ethyl-N2-methyl-N2-[2-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 722428
• 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)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N(CC(N1CCOCC1)C)C
• InChI: InChI=1S/C14H25N5O/c1-4-15-13-5-6-16-14(17-13)18(3)11-12(2)19-7-9-20-10-8-19/h5-6,12H,4,7-11H2,1-3H3,(H,15,16,17)
• InChIKey: FECDPKLJMAIVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-methyl-N2-[2-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-methyl-N2-[2-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-methyl-N~2~-(2-morpholin-4-ylpropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47394815
• LogD (pH = 7.4): 1.3693163
• Log P: 1.4773281
• 摩尔折射率: 83.8652 cm^3
• 极化性: 30.721445 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 2.48
• LOG S: -2.35
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6