2-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)benzoic acid

• ChemBase编号: 579289
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: N(Cc1c(C(=O)O)cccc1)(C(c1ncncc1)C)C
• Canonical SMILES: CC(N(Cc1ccccc1C(=O)O)C)c1ccncn1
• InChI: InChI=1S/C15H17N3O2/c1-11(14-7-8-16-10-17-14)18(2)9-12-5-3-4-6-13(12)15(19)20/h3-8,10-11H,9H2,1-2H3,(H,19,20)
• InChIKey: RSANWHGCGHPPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)benzoic acid
• IUPAC传统名: 2-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)benzoic acid
• 别名: 2-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2994595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63734466
• LogD (pH = 7.4): -0.94434077
• Log P: -0.6376295
• 摩尔折射率: 77.1055 cm^3
• 极化性: 29.34174 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.31
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5