5-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}pyridin-2-amine

• ChemBase编号: 428841
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1c(c2cnc(N)cc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc(nc1)N
• InChI: InChI=1S/C16H21N5/c1-20-6-8-21(9-7-20)12-13-2-4-15(18-10-13)14-3-5-16(17)19-11-14/h2-5,10-11H,6-9,12H2,1H3,(H2,17,19)
• InChIKey: PKJXSHLCEUMPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}pyridin-2-amine
• IUPAC传统名: 5-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}pyridin-2-amine
• 别名: 5-[(4-methylpiperazin-1-yl)methyl]-2,3'-bipyridin-6'-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0585227
• LogD (pH = 7.4): 0.21780244
• Log P: 1.1250246
• 摩尔折射率: 86.1151 cm^3
• 极化性: 34.038605 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -0.27
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3