1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[3-(1H-imidazol-1-yl)propyl]piperidin-4-amine

• ChemBase编号: 563525
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCCn1cncc1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCCn1cncc1
• InChI: InChI=1S/C21H33N7/c1-2-18-16-20(25-21(24-18)28-11-3-4-12-28)27-13-6-19(7-14-27)23-8-5-10-26-15-9-22-17-26/h9,15-17,19,23H,2-8,10-14H2,1H3
• InChIKey: UAOFTBWEJFOEHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0409126
• LogD (pH = 7.4): -0.8335205
• Log P: 2.3874152
• 摩尔折射率: 115.5607 cm^3
• 极化性: 42.91329 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.37
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 8