N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 849644
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(cc(n1)C)C)C
• Canonical SMILES: Cc1nc(nc(c1)C)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C14H21N5/c1-9-6-10(2)16-14(15-9)17-12(4)8-19-13(5)7-11(3)18-19/h6-7,12H,8H2,1-5H3,(H,15,16,17)
• InChIKey: DNSCHHGMLFDCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4,6-dimethylpyrimidin-2-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4,6-dimethylpyrimidin-2-amine

理论计算性质

Provided by Chembridge

• LOG S: -3.25
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.53

JChem

• 摩尔折射率: 89.1975 cm^3
• 极化性: 28.575476 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.8969965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2810489
• LogD (pH = 7.4): 1.4387014
• Log P: 1.4411274