[(2-ethylpyrimidin-5-yl)methyl](methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 785627
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(Cc1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)CN(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C18H21N5/c1-3-17-19-9-14(10-20-17)12-23(2)13-16-11-21-22-18(16)15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,21,22)
• InChIKey: NBRIABYRNYNBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-5-yl)methyl](methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(2-ethylpyrimidin-5-yl)methyl](methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• 别名: 1-(2-ethylpyrimidin-5-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.47545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1003357
• LogD (pH = 7.4): 2.7868114
• Log P: 3.2127218
• 摩尔折射率: 93.5805 cm^3
• 极化性: 36.58792 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.24
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6