5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 386722
• 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)c2c(nc(nc2)c2cnccc2)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-13-9-14(2)26(24-13)17-6-8-25(12-17)20(27)18-11-22-19(23-15(18)3)16-5-4-7-21-10-16/h4-5,7,9-11,17H,6,8,12H2,1-3H3
• InChIKey: FSIOUKKSZVIHTL-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]-4-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-4-methyl-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0577378
• LogD (pH = 7.4): 1.0686761
• Log P: 1.0688169
• 摩尔折射率: 124.74 cm^3
• 极化性: 39.08607 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.6
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3