2-amino-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 505076
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)CN)cccn1
• Canonical SMILES: NCC(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C17H22N6O/c18-12-16(24)21-13-14-4-3-7-20-17(14)23-10-8-22(9-11-23)15-5-1-2-6-19-15/h1-7H,8-13,18H2,(H,21,24)
• InChIKey: VWSHRGAGNBHNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-amino-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: N~1~-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.898101
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.446012
• LogD (pH = 7.4): -0.2809585
• Log P: 0.59358484
• 摩尔折射率: 94.6253 cm^3
• 极化性: 35.300186 Å^3
• 极化表面积: 87.38 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: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.32
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5