4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 556365
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C1(N(CCN(C1)Cc1cnc(nc1)NCc1ccccc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c1-22-7-8-23(13-16(22)17(24)25)12-15-10-20-18(21-11-15)19-9-14-5-3-2-4-6-14/h2-6,10-11,16H,7-9,12-13H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: HOHHPRUWZBKQAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.1952955
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3248491
• LogD (pH = 7.4): -1.3502045
• Log P: -1.3252064
• 摩尔折射率: 97.8974 cm^3
• 极化性: 36.83723 Å^3
• 极化表面积: 81.59 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: 2
• Log P: 0.46
• LOG S: -4.15
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6