2-(4-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}piperidin-1-yl)acetamide

• ChemBase编号: 654629
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(nc(cc(n1)CC)NC1CCN(CC(=O)N)CC1)N1CCCCC1
• Canonical SMILES: CCc1cc(NC2CCN(CC2)CC(=O)N)nc(n1)N1CCCCC1
• InChI: InChI=1S/C18H30N6O/c1-2-14-12-17(22-18(21-14)24-8-4-3-5-9-24)20-15-6-10-23(11-7-15)13-16(19)25/h12,15H,2-11,13H2,1H3,(H2,19,25)(H,20,21,22)
• InChIKey: GMHZBLIVRPKWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}piperidin-1-yl)acetamide
• 别名: 2-{4-[(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)amino]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.613693
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9860537
• LogD (pH = 7.4): 0.7321945
• Log P: 1.2839199
• 摩尔折射率: 102.3225 cm^3
• 极化性: 37.8008 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 2.57
• LOG S: -3.92
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6