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

• ChemBase编号: 698404
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(c1cc(nc(n1)C)C1CCNCC1)Cc1ccncc1
• InChI: InChI=1S/C18H25N5/c1-3-23(13-15-4-8-19-9-5-15)18-12-17(21-14(2)22-18)16-6-10-20-11-7-16/h4-5,8-9,12,16,20H,3,6-7,10-11,13H2,1-2H3
• InChIKey: OMXQYGVGAPGSMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1020703
• LogD (pH = 7.4): -0.056686543
• Log P: 2.4423172
• 摩尔折射率: 94.3162 cm^3
• 极化性: 35.585854 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -0.84
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5