3-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 723557
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C17H23N5/c1-13-10-16(11-14(2)20-13)22-8-6-21(7-9-22)12-15-4-3-5-19-17(15)18/h3-5,10-11H,6-9,12H2,1-2H3,(H2,18,19)
• InChIKey: MEYFSNBUOWHSPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}pyridin-2-amine
• 别名: 3-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3938975
• LogD (pH = 7.4): -0.57489693
• Log P: 1.2458094
• 摩尔折射率: 91.0324 cm^3
• 极化性: 33.9377 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.75
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3