2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 627482
• 分子式: C13H22N6O
• 平均质量: 278.35338
• 单一同位素质量: 278.18550935
• SMILES: c1(ncc(CN2CCN(CC(=O)N)CC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C13H22N6O/c1-17(2)13-15-7-11(8-16-13)9-18-3-5-19(6-4-18)10-12(14)20/h7-8H,3-6,9-10H2,1-2H3,(H2,14,20)
• InChIKey: KAAJEIDLPGRUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: 2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide
• 别名: 2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.762344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.952883
• LogD (pH = 7.4): -0.78732544
• Log P: -0.7038776
• 摩尔折射率: 79.5965 cm^3
• 极化性: 29.792381 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -1.52
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5