N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-ethylpyrimidin-2-amine

• ChemBase编号: 537171
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1c(cc([nH]1)CNc1ncc(cn1)CC)C(C)(C)C
• Canonical SMILES: CCc1cnc(nc1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H21N5/c1-5-10-7-15-13(16-8-10)17-9-11-6-12(19-18-11)14(2,3)4/h6-8H,5,9H2,1-4H3,(H,18,19)(H,15,16,17)
• InChIKey: IIKPSEUSJZKIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0364819
• LogD (pH = 7.4): 3.0388246
• Log P: 3.0388546
• 摩尔折射率: 78.9757 cm^3
• 极化性: 28.808369 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.46
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5