[(4-ethynylphenyl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 372791
• 分子式: C19H22N2
• 平均质量: 278.39138
• 单一同位素质量: 278.17829871
• SMILES: C(#C)c1ccc(CN(C(Cc2nccc(c2)C)C)C)cc1
• Canonical SMILES: CC(N(Cc1ccc(cc1)C#C)C)Cc1nccc(c1)C
• InChI: InChI=1S/C19H22N2/c1-5-17-6-8-18(9-7-17)14-21(4)16(3)13-19-12-15(2)10-11-20-19/h1,6-12,16H,13-14H2,2-4H3
• InChIKey: XHLYEZZQZIIKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethynylphenyl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(4-ethynylphenyl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: (4-ethynylbenzyl)methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.47613838
• LogD (pH = 7.4): 1.9709742
• Log P: 3.8207595
• 摩尔折射率: 85.8659 cm^3
• 极化性: 34.087826 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.04
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6