(3-{3-[3-(2,5-dimethylpyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}propyl)dimethylamine

• ChemBase编号: 630805
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1c(ccn1CCCN(C)C)c1cc(c2nc(ncc2C)C)ccc1
• Canonical SMILES: CN(CCCn1ccc(n1)c1cccc(c1)c1nc(C)ncc1C)C
• InChI: InChI=1S/C20H25N5/c1-15-14-21-16(2)22-20(15)18-8-5-7-17(13-18)19-9-12-25(23-19)11-6-10-24(3)4/h5,7-9,12-14H,6,10-11H2,1-4H3
• InChIKey: OJAALBTVFISPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{3-[3-(2,5-dimethylpyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{3-[3-(2,5-dimethylpyrimidin-4-yl)phenyl]pyrazol-1-yl}propyl)dimethylamine
• 别名: (3-{3-[3-(2,5-dimethyl-4-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03144263
• LogD (pH = 7.4): 1.3141382
• Log P: 3.5593143
• 摩尔折射率: 113.7042 cm^3
• 极化性: 41.542057 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: 3.16
• LOG S: -3.34
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6