(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 739123
• 分子式: C21H20N4
• 平均质量: 328.4103
• 单一同位素质量: 328.16879666
• SMILES: n1(c(CN(CC#Cc2ccccc2)CC=C)ccc1)c1ncccn1
• Canonical SMILES: C=CCN(Cc1cccn1c1ncccn1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H20N4/c1-2-15-24(16-6-11-19-9-4-3-5-10-19)18-20-12-7-17-25(20)21-22-13-8-14-23-21/h2-5,7-10,12-14,17H,1,15-16,18H2
• InChIKey: IKHXJQBBFJVGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-(3-phenylprop-2-yn-1-yl)-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.895571
• LogD (pH = 7.4): 4.3114367
• Log P: 4.4810047
• 摩尔折射率: 110.2481 cm^3
• 极化性: 38.56144 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.37
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8