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

• ChemBase编号: 817221
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1c(c(c(nc1C)C)C)NCCCc1c([nH]nc1C)C
• Canonical SMILES: Cc1nc(NCCCc2c(C)[nH]nc2C)c(c(n1)C)C
• InChI: InChI=1S/C15H23N5/c1-9-10(2)17-13(5)18-15(9)16-8-6-7-14-11(3)19-20-12(14)4/h6-8H2,1-5H3,(H,19,20)(H,16,17,18)
• InChIKey: RQTPAQKUHNVDHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.41042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1386483
• LogD (pH = 7.4): 2.4047158
• Log P: 2.523018
• 摩尔折射率: 84.8839 cm^3
• 极化性: 30.339647 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: 3.33
• LOG S: -3.81
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5