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

• ChemBase编号: 492205
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1c(c(cnc1C)CC)NCCN1CCOCC1
• Canonical SMILES: CCc1cnc(nc1NCCN1CCOCC1)C
• InChI: InChI=1S/C13H22N4O/c1-3-12-10-15-11(2)16-13(12)14-4-5-17-6-8-18-9-7-17/h10H,3-9H2,1-2H3,(H,14,15,16)
• InChIKey: GQBNGMHQOGBTPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19594611
• LogD (pH = 7.4): 1.3082589
• Log P: 1.3660326
• 摩尔折射率: 74.5898 cm^3
• 极化性: 27.585337 Å^3
• 极化表面积: 50.28 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: 2.24
• LOG S: -1.93
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5