5-fluoro-N,N-dimethyl-2-[2-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine

• ChemBase编号: 792310
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1c(c(cnc1c1c(CN2CCOCC2)cccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)c1ccccc1CN1CCOCC1)C
• InChI: InChI=1S/C17H21FN4O/c1-21(2)17-15(18)11-19-16(20-17)14-6-4-3-5-13(14)12-22-7-9-23-10-8-22/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: CGDUACUICYZATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-[2-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-[2-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-[2-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6570866
• LogD (pH = 7.4): 2.907907
• Log P: 3.0132017
• 摩尔折射率: 100.7091 cm^3
• 极化性: 33.980488 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.99
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4