5-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 535656
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(c(n(nc1C)CC)C)CNc1ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C14H21N5/c1-5-12-7-15-14(16-8-12)17-9-13-10(3)18-19(6-2)11(13)4/h7-8H,5-6,9H2,1-4H3,(H,15,16,17)
• InChIKey: YIWUDTSVHKZZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.058943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9955559
• LogD (pH = 7.4): 1.9993142
• Log P: 1.9993622
• 摩尔折射率: 90.5101 cm^3
• 极化性: 28.649477 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.39
• LOG S: -3.13
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5