4-(2,6-dimethylpyridin-3-yl)-2-[4-(prop-2-en-1-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 829143
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H23N5/c1-4-9-22-10-12-23(13-11-22)18-19-8-7-17(21-18)16-6-5-14(2)20-15(16)3/h4-8H,1,9-13H2,2-3H3
• InChIKey: SCKUTMFLCROARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-2-[4-(prop-2-en-1-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-2-[4-(prop-2-en-1-yl)piperazin-1-yl]pyrimidine
• 别名: 2-(4-allylpiperazin-1-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41875178
• LogD (pH = 7.4): 2.309746
• Log P: 2.4930782
• 摩尔折射率: 94.1 cm^3
• 极化性: 36.746716 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 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: -3.26
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4