{[2-(methoxymethyl)pyrimidin-5-yl]methyl}(3-phenylprop-2-yn-1-yl)propylamine

• ChemBase编号: 592068
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(#Cc1ccccc1)CN(Cc1cnc(nc1)COC)CCC
• Canonical SMILES: CCCN(Cc1cnc(nc1)COC)CC#Cc1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-3-11-22(12-7-10-17-8-5-4-6-9-17)15-18-13-20-19(16-23-2)21-14-18/h4-6,8-9,13-14H,3,11-12,15-16H2,1-2H3
• InChIKey: XGPFVADLSRLBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(3-phenylprop-2-yn-1-yl)propylamine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(3-phenylprop-2-yn-1-yl)propylamine
• 别名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-phenyl-N-propylprop-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): 1.4789321
• LogD (pH = 7.4): 2.9906664
• Log P: 3.2172189
• 摩尔折射率: 91.8599 cm^3
• 极化性: 35.8275 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.22
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9