4-[(2-benzenesulfonamidopyrimidin-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 476299
• 分子式: C17H21N5O4S
• 平均质量: 391.44474
• 单一同位素质量: 391.13142518
• SMILES: S(=O)(=O)(Nc1ncc(CN2CC(N(CC2)C)C(=O)O)cn1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H21N5O4S/c1-21-7-8-22(12-15(21)16(23)24)11-13-9-18-17(19-10-13)20-27(25,26)14-5-3-2-4-6-14/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,23,24)(H,18,19,20)
• InChIKey: LARDJTJURATDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-benzenesulfonamidopyrimidin-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2-benzenesulfonamidopyrimidin-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 1-methyl-4-({2-[(phenylsulfonyl)amino]pyrimidin-5-yl}methyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.16776383
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.0503783
• LogD (pH = 7.4): -2.564602
• Log P: -2.039809
• 摩尔折射率: 99.9232 cm^3
• 极化性: 39.19324 Å^3
• 极化表面积: 115.73 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: 8
• 质子供体: 2
• Log P: -0.69
• LOG S: -3.53
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 5