2-(4-{[4-(ethylamino)pyrimidin-2-yl]amino}piperidin-1-yl)acetamide

• ChemBase编号: 545095
• 分子式: C13H22N6O
• 平均质量: 278.35338
• 单一同位素质量: 278.18550935
• SMILES: n1c(nccc1NCC)NC1CCN(CC(=O)N)CC1
• Canonical SMILES: CCNc1ccnc(n1)NC1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C13H22N6O/c1-2-15-12-3-6-16-13(18-12)17-10-4-7-19(8-5-10)9-11(14)20/h3,6,10H,2,4-5,7-9H2,1H3,(H2,14,20)(H2,15,16,17,18)
• InChIKey: BKMMCZUQKNYLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(ethylamino)pyrimidin-2-yl]amino}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{[4-(ethylamino)pyrimidin-2-yl]amino}piperidin-1-yl)acetamide
• 别名: 2-(4-{[4-(ethylamino)pyrimidin-2-yl]amino}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.104685
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3707106
• LogD (pH = 7.4): -1.0015391
• Log P: -0.67680997
• 摩尔折射率: 81.4759 cm^3
• 极化性: 29.413658 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.79
• LOG S: -1.9
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6