5-fluoro-4-(pyrrolidin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 438544
• 分子式: C10H13FN8
• 平均质量: 264.2622232
• 单一同位素质量: 264.12472068
• SMILES: n1c(c(cnc1NCc1nnn[nH]1)F)N1CCCC1
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C10H13FN8/c11-7-5-12-10(13-6-8-15-17-18-16-8)14-9(7)19-3-1-2-4-19/h5H,1-4,6H2,(H,12,13,14)(H,15,16,17,18)
• InChIKey: JYCVSWZTPDHINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-(pyrrolidin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-4-(pyrrolidin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidin-2-amine
• 别名: 5-fluoro-4-pyrrolidin-1-yl-N-(1H-tetrazol-5-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 4.0523353
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8569881
• LogD (pH = 7.4): -1.099651
• Log P: -0.7345172
• 摩尔折射率: 71.5618 cm^3
• 极化性: 23.813343 Å^3
• 极化表面积: 95.51 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: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.5
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 4