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

• ChemBase编号: 334600
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1n(c(cc1C)C)CCCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: Cc1nn(c(c1)C)CCCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H20N6O2/c1-12-10-13(2)24(23-12)9-3-6-20-18-21-8-5-15(22-18)16-11-14(17(25)26)4-7-19-16/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,25,26)(H,20,21,22)
• InChIKey: NSZVCOSPOWZJSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8445988
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.22985847
• LogD (pH = 7.4): -1.6663902
• Log P: 1.0043705
• 摩尔折射率: 109.9526 cm^3
• 极化性: 37.440945 Å^3
• 极化表面积: 105.82 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: 2
• Log P: 2.02
• LOG S: -3.5
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7