{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[2-(4-phenylpyrimidin-2-yl)ethyl]amine

• ChemBase编号: 409101
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1nccc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H23N5/c1-3-13-25-15-18(16(2)24-25)14-21-11-10-20-22-12-9-19(23-20)17-7-5-4-6-8-17/h3-9,12,15,21H,1,10-11,13-14H2,2H3
• InChIKey: KXIVNYOULKVYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[2-(4-phenylpyrimidin-2-yl)ethyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-(4-phenylpyrimidin-2-yl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(4-phenylpyrimidin-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23001416
• LogD (pH = 7.4): 1.8427621
• Log P: 3.2721217
• 摩尔折射率: 112.2148 cm^3
• 极化性: 39.96772 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.64
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 8