N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 405877
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(c1cc(nc(n1)C)C1CCCNC1)C
• InChI: InChI=1S/C17H26N6/c1-4-23-9-8-19-17(23)12-22(3)16-10-15(20-13(2)21-16)14-6-5-7-18-11-14/h8-10,14,18H,4-7,11-12H2,1-3H3
• InChIKey: NVSLPGXJYFMNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,2-dimethyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9037857
• LogD (pH = 7.4): -0.21558061
• Log P: 2.0680704
• 摩尔折射率: 93.4976 cm^3
• 极化性: 35.055626 Å^3
• 极化表面积: 58.87 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: 1.08
• LOG S: -1.41
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5