1-(5-propylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 601771
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(N2CCC(NCc3ccncc3)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCc1ccncc1
• InChI: InChI=1S/C18H25N5/c1-2-3-16-13-20-14-22-18(16)23-10-6-17(7-11-23)21-12-15-4-8-19-9-5-15/h4-5,8-9,13-14,17,21H,2-3,6-7,10-12H2,1H3
• InChIKey: HRAIDEOKRDDWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-(5-propylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: 1-(5-propylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9927913
• LogD (pH = 7.4): 0.3092057
• Log P: 2.3053544
• 摩尔折射率: 94.3197 cm^3
• 极化性: 35.666122 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 1.84
• LOG S: -0.73
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6