6-ethyl-2-(piperidin-1-yl)-N-(pyridin-2-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 647355
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(nc(cc(n1)CC)NCc1ncccc1)N1CCCCC1
• Canonical SMILES: CCc1cc(NCc2ccccn2)nc(n1)N1CCCCC1
• InChI: InChI=1S/C17H23N5/c1-2-14-12-16(19-13-15-8-4-5-9-18-15)21-17(20-14)22-10-6-3-7-11-22/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3,(H,19,20,21)
• InChIKey: JNJZFAVBQODHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(piperidin-1-yl)-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-2-(piperidin-1-yl)-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
• 别名: 6-ethyl-2-piperidin-1-yl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.258318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.478851
• LogD (pH = 7.4): 2.8014042
• Log P: 3.1743457
• 摩尔折射率: 90.8981 cm^3
• 极化性: 33.4309 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.58
• LOG S: -3.12
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5