2-{[4-amino-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide

• ChemBase编号: 369359
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: n1c(N2CC(N(CC2)C)c2ccccc2)cc(nc1SCC(=O)N(C)C)N
• Canonical SMILES: CN1CCN(CC1c1ccccc1)c1cc(N)nc(n1)SCC(=O)N(C)C
• InChI: InChI=1S/C19H26N6OS/c1-23(2)18(26)13-27-19-21-16(20)11-17(22-19)25-10-9-24(3)15(12-25)14-7-5-4-6-8-14/h4-8,11,15H,9-10,12-13H2,1-3H3,(H2,20,21,22)
• InChIKey: QOCHWCRZOFPEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-amino-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{[4-amino-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
• 别名: 2-{[4-amino-6-(4-methyl-3-phenylpiperazin-1-yl)pyrimidin-2-yl]thio}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 18.8019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0033511
• LogD (pH = 7.4): 1.6919959
• Log P: 2.2631903
• 摩尔折射率: 113.3639 cm^3
• 极化性: 42.061058 Å^3
• 极化表面积: 78.59 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: 2.24
• LOG S: -3.54
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5