2-(2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 695584
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(c([nH]nc1C)C)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H16N6O2/c1-9-12(10(2)22-21-9)8-19-16-18-6-4-13(20-16)14-7-11(15(23)24)3-5-17-14/h3-7H,8H2,1-2H3,(H,21,22)(H,23,24)(H,18,19,20)
• InChIKey: PQMWWWAGVNLIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.8279934
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.49003053
• LogD (pH = 7.4): -1.927144
• Log P: 0.75353765
• 摩尔折射率: 90.3948 cm^3
• 极化性: 33.84002 Å^3
• 极化表面积: 116.68 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: 3
• Log P: 1.42
• LOG S: -2.78
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5