methyl[(2-propylpyrimidin-5-yl)methyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 843896
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(nccc1)c1cc(CN(Cc2cnc(nc2)CCC)C)ccc1
• Canonical SMILES: CCCc1ncc(cn1)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H23N5/c1-3-6-19-20-12-17(13-21-19)15-23(2)14-16-7-4-8-18(11-16)24-10-5-9-22-24/h4-5,7-13H,3,6,14-15H2,1-2H3
• InChIKey: ADKRTBIDJZFAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-propylpyrimidin-5-yl)methyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(2-propylpyrimidin-5-yl)methyl]{[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(2-propyl-5-pyrimidinyl)-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8909034
• LogD (pH = 7.4): 2.6509006
• Log P: 3.2760565
• 摩尔折射率: 98.0916 cm^3
• 极化性: 37.732574 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.71
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7