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

• ChemBase编号: 495343
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)CN)cccn1
• Canonical SMILES: NCC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H25N5O/c1-15-5-2-3-7-17(15)23-9-11-24(12-10-23)19-16(6-4-8-21-19)14-22-18(25)13-20/h2-8H,9-14,20H2,1H3,(H,22,25)
• InChIKey: MBDJNQCASNSASL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4453346
• LogD (pH = 7.4): 0.8975699
• Log P: 1.7302212
• 摩尔折射率: 101.5099 cm^3
• 极化性: 37.961693 Å^3
• 极化表面积: 74.49 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: 3
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.28
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5