N-ethyl-2-methyl-6-(piperidin-4-yl)-N-propylpyrimidin-4-amine

• ChemBase编号: 774852
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(CC)CCC
• Canonical SMILES: CCCN(c1nc(C)nc(c1)C1CCNCC1)CC
• InChI: InChI=1S/C15H26N4/c1-4-10-19(5-2)15-11-14(17-12(3)18-15)13-6-8-16-9-7-13/h11,13,16H,4-10H2,1-3H3
• InChIKey: PTGAKGOABAZOIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6493928
• LogD (pH = 7.4): 0.2955535
• Log P: 2.7932365
• 摩尔折射率: 81.1331 cm^3
• 极化性: 30.576714 Å^3
• 极化表面积: 41.05 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: 2.63
• LOG S: -2.35
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5