2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 742754
• 分子式: C13H16FN5
• 平均质量: 261.2980432
• 单一同位素质量: 261.13897376
• SMILES: n1c(c2c([nH]nc2C)C)ncc(c1N1CCCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C13H16FN5/c1-8-11(9(2)18-17-8)12-15-7-10(14)13(16-12)19-5-3-4-6-19/h7H,3-6H2,1-2H3,(H,17,18)
• InChIKey: MYVCNRHOYICVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-4-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 13.024521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4118493
• LogD (pH = 7.4): 2.4132595
• Log P: 2.4132786
• 摩尔折射率: 84.0615 cm^3
• 极化性: 26.61197 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.08
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2