{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(3-phenylpropyl)amine

• ChemBase编号: 740007
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: n1c(ncc(c1C)C(NCCCc1ccccc1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCCCc1ccccc1
• InChI: InChI=1S/C21H24N4/c1-16(23-12-6-9-18-7-4-3-5-8-18)20-15-24-21(25-17(20)2)19-10-13-22-14-11-19/h3-5,7-8,10-11,13-16,23H,6,9,12H2,1-2H3
• InChIKey: WQENKDDTTSYRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(3-phenylpropyl)amine
• IUPAC传统名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(3-phenylpropyl)amine
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-3-phenyl-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47188544
• LogD (pH = 7.4): 1.7797039
• Log P: 3.7199223
• 摩尔折射率: 112.2034 cm^3
• 极化性: 39.996525 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.52
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 7