6-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 775778
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1n(cc(c1)CCN(Cc1nc(C(=O)O)ccc1)C)C
• Canonical SMILES: CN(Cc1cccc(n1)C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C14H18N4O2/c1-17(7-6-11-8-15-18(2)9-11)10-12-4-3-5-13(16-12)14(19)20/h3-5,8-9H,6-7,10H2,1-2H3,(H,19,20)
• InChIKey: GSGWWQUKGXWZSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid
• 别名: 6-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3953378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4557832
• LogD (pH = 7.4): -1.5758294
• Log P: -1.4579494
• 摩尔折射率: 87.0768 cm^3
• 极化性: 28.75135 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -0.96
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6