5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 852002
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2cnc(nc2)Nc2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-14-10-15(2)26(24-14)18-8-9-25(13-18)19(27)16-11-21-20(22-12-16)23-17-6-4-3-5-7-17/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,21,22,23)
• InChIKey: XPKCBFDRWMVRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.811126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9723798
• LogD (pH = 7.4): 1.9751173
• Log P: 1.9751539
• 摩尔折射率: 115.3265 cm^3
• 极化性: 38.674637 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.79
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4