2-[methyl(pyrazin-2-ylmethyl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 484122
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N(C(C(=O)O)c1ccc(OC(C)C)cc1)(Cc1nccnc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(N(Cc1cnccn1)C)C(=O)O)C
• InChI: InChI=1S/C17H21N3O3/c1-12(2)23-15-6-4-13(5-7-15)16(17(21)22)20(3)11-14-10-18-8-9-19-14/h4-10,12,16H,11H2,1-3H3,(H,21,22)
• InChIKey: INCXYVWTVFSAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyrazin-2-ylmethyl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: (4-isopropoxyphenyl)[methyl(pyrazin-2-ylmethyl)amino]acetic acid
• 别名: (4-isopropoxyphenyl)[methyl(pyrazin-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.5662668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5770711
• LogD (pH = 7.4): -1.7371596
• Log P: -0.34216815
• 摩尔折射率: 85.8378 cm^3
• 极化性: 33.730797 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.49
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7