5-fluoro-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 415495
• 分子式: C13H19FN4O
• 平均质量: 266.3145632
• 单一同位素质量: 266.15428947
• SMILES: n1c(c(cnc1NCC1OCCC1)F)N1CCCC1
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)NCC1CCCO1
• InChI: InChI=1S/C13H19FN4O/c14-11-9-16-13(15-8-10-4-3-7-19-10)17-12(11)18-5-1-2-6-18/h9-10H,1-8H2,(H,15,16,17)
• InChIKey: DEZMCWUEYTXHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 5-fluoro-4-pyrrolidin-1-yl-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.089358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7014202
• LogD (pH = 7.4): 1.8682443
• Log P: 1.8708894
• 摩尔折射率: 73.6163 cm^3
• 极化性: 26.354263 Å^3
• 极化表面积: 50.28 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.44
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4