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

• ChemBase编号: 662761
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H20N6O2/c1-11-8-13(3)24(23-11)10-12(2)21-18-20-7-5-15(22-18)16-9-14(17(25)26)4-6-19-16/h4-9,12H,10H2,1-3H3,(H,25,26)(H,20,21,22)
• InChIKey: RYZWWJBLYHXZDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.834379
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.12677737
• LogD (pH = 7.4): -1.3098416
• Log P: 1.3668455
• 摩尔折射率: 109.506 cm^3
• 极化性: 37.44079 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6