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

• ChemBase编号: 583165
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1[nH]c(c(c1C)CCCNc1ncnc(c1)CC)C
• Canonical SMILES: CCc1ncnc(c1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H21N5/c1-4-12-8-14(17-9-16-12)15-7-5-6-13-10(2)18-19-11(13)3/h8-9H,4-7H2,1-3H3,(H,18,19)(H,15,16,17)
• InChIKey: DSFCZOUJAQCEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-6-ethylpyrimidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-6-ethylpyrimidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-6-ethylpyrimidin-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): 1.4961393
• LogD (pH = 7.4): 2.027905
• Log P: 2.0416956
• 摩尔折射率: 79.8452 cm^3
• 极化性: 28.650965 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.76
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6