6-(2-aminoethyl)-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 502008
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: c1(nc(nc(c1)CCN)C)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C15H27N5/c1-12-17-13(5-7-16)9-14(18-12)20(4)11-15(2)6-8-19(3)10-15/h9H,5-8,10-11,16H2,1-4H3
• InChIKey: SDRLXPYHSXNDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0500197
• LogD (pH = 7.4): -2.1808681
• Log P: 1.4878184
• 摩尔折射率: 84.6516 cm^3
• 极化性: 32.10232 Å^3
• 极化表面积: 58.28 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: 0.91
• LOG S: -0.99
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5