(butan-2-yl)(3-phenylprop-2-yn-1-yl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 569940
• 分子式: C23H24N4
• 平均质量: 356.46346
• 单一同位素质量: 356.20009679
• SMILES: c1(ncc(CN(CC#Cc2ccccc2)C(CC)C)cn1)c1ncccc1
• Canonical SMILES: CCC(N(Cc1cnc(nc1)c1ccccn1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C23H24N4/c1-3-19(2)27(15-9-12-20-10-5-4-6-11-20)18-21-16-25-23(26-17-21)22-13-7-8-14-24-22/h4-8,10-11,13-14,16-17,19H,3,15,18H2,1-2H3
• InChIKey: DEQFUUAWYKCLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(3-phenylprop-2-yn-1-yl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: (3-phenylprop-2-yn-1-yl)({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})sec-butylamine
• 别名: N-(sec-butyl)-3-phenyl-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]prop-2-yn-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.817003
• LogD (pH = 7.4): 4.475223
• Log P: 4.8539686
• 摩尔折射率: 118.0831 cm^3
• 极化性: 42.742912 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 3.53
• LOG S: -3.81
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 8