5-ethyl-N-methyl-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 604510
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(ncc(cn1)CC)N(CCN1CCOCC1)C
• Canonical SMILES: CCc1cnc(nc1)N(CCN1CCOCC1)C
• InChI: InChI=1S/C13H22N4O/c1-3-12-10-14-13(15-11-12)16(2)4-5-17-6-8-18-9-7-17/h10-11H,3-9H2,1-2H3
• InChIKey: GAEHLLMSBURIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-methyl-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.593034
• LogD (pH = 7.4): 1.5477816
• Log P: 1.5946995
• 摩尔折射率: 73.8327 cm^3
• 极化性: 27.66462 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 1.82
• LOG S: -1.57
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5