4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 589377
• 分子式: C13H24N6O2S
• 平均质量: 328.43366
• 单一同位素质量: 328.16814504
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)CCN)C)CC1)N(C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H24N6O2S/c1-11-15-12(4-5-14)10-13(16-11)18-6-8-19(9-7-18)22(20,21)17(2)3/h10H,4-9,14H2,1-3H3
• InChIKey: GWCQDOFYYSPPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7507653
• LogD (pH = 7.4): -2.5468168
• Log P: -0.4073694
• 摩尔折射率: 87.2298 cm^3
• 极化性: 33.773 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.46
• LOG S: 0.2
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3