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

• ChemBase编号: 514426
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCn1cncc1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCn1cncc1
• InChI: InChI=1S/C20H31N7/c1-2-17-15-19(24-20(23-17)27-9-3-4-10-27)26-11-5-18(6-12-26)22-8-14-25-13-7-21-16-25/h7,13,15-16,18,22H,2-6,8-12,14H2,1H3
• InChIKey: XDASGUHGVAKWBZ-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-[2-(1H-imidazol-1-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[2-(imidazol-1-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[2-(1H-imidazol-1-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.023632
• LogD (pH = 7.4): -0.5360126
• Log P: 2.3274553
• 摩尔折射率: 110.6953 cm^3
• 极化性: 41.071907 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.08
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7