5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 838620
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H22N6/c1-14-9-15(2)25(23-14)17-6-8-24(13-17)12-16-10-21-19(22-11-16)18-5-3-4-7-20-18/h3-5,7,9-11,17H,6,8,12-13H2,1-2H3
• InChIKey: IQTNPILELMPKMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46953773
• LogD (pH = 7.4): 1.2954054
• Log P: 1.9383366
• 摩尔折射率: 119.4474 cm^3
• 极化性: 37.780575 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.17
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4