N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-fluoro-N-methyl-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 406839
• 分子式: C17H25FN6O
• 平均质量: 348.4184032
• 单一同位素质量: 348.20738767
• SMILES: n1c(c(cnc1N(Cc1cc(n[nH]1)C(C)(C)C)C)F)N1CCOCC1
• Canonical SMILES: CN(c1ncc(c(n1)N1CCOCC1)F)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C17H25FN6O/c1-17(2,3)14-9-12(21-22-14)11-23(4)16-19-10-13(18)15(20-16)24-5-7-25-8-6-24/h9-10H,5-8,11H2,1-4H3,(H,21,22)
• InChIKey: TZTJRSHWJSIXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-fluoro-N-methyl-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-fluoro-N-methyl-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.413336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2338088
• LogD (pH = 7.4): 3.3412623
• Log P: 3.342833
• 摩尔折射率: 97.6013 cm^3
• 极化性: 35.23274 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.12
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5