2-[3-(methylcarbamoyl)phenyl]-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 400275
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(c2nccnc2)CCN(C(c2cc(C(=O)NC)ccc2)C(=O)O)CC1
• Canonical SMILES: CNC(=O)c1cccc(c1)C(N1CCN(CC1)c1cnccn1)C(=O)O
• InChI: InChI=1S/C18H21N5O3/c1-19-17(24)14-4-2-3-13(11-14)16(18(25)26)23-9-7-22(8-10-23)15-12-20-5-6-21-15/h2-6,11-12,16H,7-10H2,1H3,(H,19,24)(H,25,26)
• InChIKey: BISQPPTWDDPEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methylcarbamoyl)phenyl]-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: [3-(methylcarbamoyl)phenyl][4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• 别名: {3-[(methylamino)carbonyl]phenyl}(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.5732703
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7083788
• LogD (pH = 7.4): -2.7722123
• Log P: -1.522516
• 摩尔折射率: 96.954 cm^3
• 极化性: 36.335308 Å^3
• 极化表面积: 98.66 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: 6
• 质子供体: 2
• Log P: 0.52
• LOG S: -4.3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5