{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(pentan-2-yl)amine

• ChemBase编号: 673448
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: c1(ncc(cn1)CNC(CCC)C)c1cc(ccc1)C
• Canonical SMILES: CCCC(NCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C17H23N3/c1-4-6-14(3)18-10-15-11-19-17(20-12-15)16-8-5-7-13(2)9-16/h5,7-9,11-12,14,18H,4,6,10H2,1-3H3
• InChIKey: FRYUICRXKXBPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(pentan-2-yl)amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(pentan-2-yl)amine
• 别名: (1-methylbutyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8717662
• LogD (pH = 7.4): 2.2334685
• Log P: 4.095621
• 摩尔折射率: 94.715 cm^3
• 极化性: 33.221134 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.19
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 6