2-{4-[(4-methylpiperazin-1-yl)sulfonyl]piperazin-1-yl}-4-(propan-2-yl)pyrimidine

• ChemBase编号: 362954
• 分子式: C16H28N6O2S
• 平均质量: 368.49752
• 单一同位素质量: 368.19944517
• SMILES: S(=O)(=O)(N1CCN(c2nc(ccn2)C(C)C)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCN(CC1)c1nccc(n1)C(C)C
• InChI: InChI=1S/C16H28N6O2S/c1-14(2)15-4-5-17-16(18-15)20-8-12-22(13-9-20)25(23,24)21-10-6-19(3)7-11-21/h4-5,14H,6-13H2,1-3H3
• InChIKey: VIJXODQTTYFLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methylpiperazin-1-yl)sulfonyl]piperazin-1-yl}-4-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-[4-(4-methylpiperazin-1-ylsulfonyl)piperazin-1-yl]pyrimidine
• 别名: 4-isopropyl-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5726121
• LogD (pH = 7.4): 0.547147
• Log P: 0.61892766
• 摩尔折射率: 99.4303 cm^3
• 极化性: 38.635044 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -1.84
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2