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

• ChemBase编号: 413066
• 分子式: C15H18FN5O
• 平均质量: 303.3347232
• 单一同位素质量: 303.14953844
• SMILES: n1c(c(cnc1NCCc1ncccc1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NCCc1ccccn1
• InChI: InChI=1S/C15H18FN5O/c16-13-11-19-15(18-6-4-12-3-1-2-5-17-12)20-14(13)21-7-9-22-10-8-21/h1-3,5,11H,4,6-10H2,(H,18,19,20)
• InChIKey: QFKVVXGNWJHEDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.121298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2426728
• LogD (pH = 7.4): 1.6464609
• Log P: 1.6532878
• 摩尔折射率: 83.528 cm^3
• 极化性: 30.16376 Å^3
• 极化表面积: 63.17 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: 1.85
• LOG S: -1.69
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5