(2-{3-[3-(5-ethylpyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 563650
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1c(ccn1CCN(C)C)c1cc(c2ncc(cn2)CC)ccc1
• Canonical SMILES: CCc1cnc(nc1)c1cccc(c1)c1ccn(n1)CCN(C)C
• InChI: InChI=1S/C19H23N5/c1-4-15-13-20-19(21-14-15)17-7-5-6-16(12-17)18-8-9-24(22-18)11-10-23(2)3/h5-9,12-14H,4,10-11H2,1-3H3
• InChIKey: LEVDOFBCIMBEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[3-(5-ethylpyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{3-[3-(5-ethylpyrimidin-2-yl)phenyl]pyrazol-1-yl}ethyl)dimethylamine
• 别名: (2-{3-[3-(5-ethyl-2-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6372302
• LogD (pH = 7.4): 2.3835356
• Log P: 3.7057703
• 摩尔折射率: 119.4623 cm^3
• 极化性: 39.067116 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.29
• LOG S: -3.34
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6