N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 746029
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: c1(nc(nc(c1C)C)C)NCC1(CCN(CC1)CC)N(C)C
• Canonical SMILES: CCN1CCC(CC1)(CNc1nc(C)nc(c1C)C)N(C)C
• InChI: InChI=1S/C17H31N5/c1-7-22-10-8-17(9-11-22,21(5)6)12-18-16-13(2)14(3)19-15(4)20-16/h7-12H2,1-6H3,(H,18,19,20)
• InChIKey: IZNGFEBVVUFPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9667745
• LogD (pH = 7.4): -1.1726791
• Log P: 1.6282165
• 摩尔折射率: 95.5951 cm^3
• 极化性: 35.71374 Å^3
• 极化表面积: 44.29 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: 2.71
• LOG S: -2.0
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5