5-fluoro-2-[3-(pyridin-3-yl)azetidin-1-yl]-4-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 348245
• 分子式: C16H18FN5
• 平均质量: 299.3460232
• 单一同位素质量: 299.15462382
• SMILES: n1c(N2CC(C2)c2cnccc2)ncc(c1N1CCCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H18FN5/c17-14-9-19-16(20-15(14)21-6-1-2-7-21)22-10-13(11-22)12-4-3-5-18-8-12/h3-5,8-9,13H,1-2,6-7,10-11H2
• InChIKey: ROCRCIAAXKFEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[3-(pyridin-3-yl)azetidin-1-yl]-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-fluoro-2-[3-(pyridin-3-yl)azetidin-1-yl]-4-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-fluoro-2-[3-(3-pyridinyl)-1-azetidinyl]-4-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0436182
• LogD (pH = 7.4): 2.3661077
• Log P: 2.3714561
• 摩尔折射率: 84.8473 cm^3
• 极化性: 30.550016 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.56
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3