5-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 565425
• 分子式: C14H18FN5O
• 平均质量: 291.3240232
• 单一同位素质量: 291.14953844
• SMILES: n1c(c(cnc1N(Cc1onc(c1)C)C)F)N1CCCC1
• Canonical SMILES: Cc1noc(c1)CN(c1ncc(c(n1)N1CCCC1)F)C
• InChI: InChI=1S/C14H18FN5O/c1-10-7-11(21-18-10)9-19(2)14-16-8-12(15)13(17-14)20-5-3-4-6-20/h7-8H,3-6,9H2,1-2H3
• InChIKey: DTBGJVKQFMSWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 5-fluoro-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-4-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1122906
• LogD (pH = 7.4): 2.226273
• Log P: 2.227956
• 摩尔折射率: 80.12 cm^3
• 极化性: 28.228409 Å^3
• 极化表面积: 58.29 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: 2.32
• LOG S: -3.31
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4