N-propyl-5-{[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 580591
• 分子式: C16H28N6O2S
• 平均质量: 368.49752
• 单一同位素质量: 368.19944517
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)NCCC)CC1)N1CCCC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H28N6O2S/c1-2-5-17-16-18-12-15(13-19-16)14-20-8-10-22(11-9-20)25(23,24)21-6-3-4-7-21/h12-13H,2-11,14H2,1H3,(H,17,18,19)
• InChIKey: SQEUCSZVANSCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-{[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-propyl-5-{[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-propyl-5-{[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.871958
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.21845953
• LogD (pH = 7.4): -0.015144344
• Log P: -0.011825353
• 摩尔折射率: 100.7088 cm^3
• 极化性: 38.708447 Å^3
• 极化表面积: 81.67 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -1.56
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5