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

• ChemBase编号: 829824
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1(nc(cc1C)C)CC(Nc1c(C(=O)O)cncn1)C
• Canonical SMILES: CC(Nc1ncncc1C(=O)O)Cn1nc(cc1C)C
• InChI: InChI=1S/C13H17N5O2/c1-8-4-10(3)18(17-8)6-9(2)16-12-11(13(19)20)5-14-7-15-12/h4-5,7,9H,6H2,1-3H3,(H,19,20)(H,14,15,16)
• InChIKey: BETQGBDKOAFDJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4509137
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.005974286
• LogD (pH = 7.4): -1.4842087
• Log P: 0.19980742
• 摩尔折射率: 87.6382 cm^3
• 极化性: 27.438158 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 3.18
• LOG S: -3.12
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5