4-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 686780
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C1(C(=O)O)NCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C17H21N5O2/c23-16(24)15-12-22(7-6-18-15)11-14-9-20-17(21-10-14)19-8-13-4-2-1-3-5-13/h1-5,9-10,15,18H,6-8,11-12H2,(H,23,24)(H,19,20,21)
• InChIKey: OIUQJCWBIGRSNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.013569736
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.4557314
• LogD (pH = 7.4): -1.4601938
• Log P: -1.4551903
• 摩尔折射率: 92.6027 cm^3
• 极化性: 34.998028 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.9
• LOG S: -4.43
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6