2-{2-methyl-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 451910
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(nc(nc(c1)CCN)C)N1CCC(N2CCCC2)CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C16H27N5/c1-13-18-14(4-7-17)12-16(19-13)21-10-5-15(6-11-21)20-8-2-3-9-20/h12,15H,2-11,17H2,1H3
• InChIKey: SQGJMJJJEJKRFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}ethanamine
• 别名: 2-[2-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.59126
• LogD (pH = 7.4): -3.2339861
• Log P: 1.2747537
• 摩尔折射率: 87.7315 cm^3
• 极化性: 33.21394 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.79
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4