2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-2-[3-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 543758
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n1c([nH]cc1C)CN(C(c1cc(SC)ccc1)C(=O)O)C
• Canonical SMILES: CSc1cccc(c1)C(N(Cc1[nH]cc(n1)C)C)C(=O)O
• InChI: InChI=1S/C15H19N3O2S/c1-10-8-16-13(17-10)9-18(2)14(15(19)20)11-5-4-6-12(7-11)21-3/h4-8,14H,9H2,1-3H3,(H,16,17)(H,19,20)
• InChIKey: BAOVALHGTXPJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-2-[3-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: {methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}[3-(methylsulfanyl)phenyl]acetic acid
• 别名: {methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}[3-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8339179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21435566
• LogD (pH = 7.4): -0.8031691
• Log P: 0.20464998
• 摩尔折射率: 84.6754 cm^3
• 极化性: 32.784504 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -6.08
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6