N-[(1-ethyl-1H-imidazol-5-yl)methyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 730994
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(nc(cc(n1)C)NCc1n(cnc1)CC)N1CCCCC1
• Canonical SMILES: CCn1cncc1CNc1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C16H24N6/c1-3-21-12-17-10-14(21)11-18-15-9-13(2)19-16(20-15)22-7-5-4-6-8-22/h9-10,12H,3-8,11H2,1-2H3,(H,18,19,20)
• InChIKey: KAGFLZPTSMHZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-6-methyl-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.454132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24123569
• LogD (pH = 7.4): 1.48103
• Log P: 1.9920255
• 摩尔折射率: 91.4279 cm^3
• 极化性: 32.90635 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.88
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5