5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-[2-(2-phenylethyl)pyrrolidin-1-yl]pyrimidine

• ChemBase编号: 417187
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(nc(c2cn(nc2)C)c(cn1)C)N1C(CCc2ccccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1CCCC1CCc1ccccc1
• InChI: InChI=1S/C21H25N5/c1-16-13-22-21(24-20(16)18-14-23-25(2)15-18)26-12-6-9-19(26)11-10-17-7-4-3-5-8-17/h3-5,7-8,13-15,19H,6,9-12H2,1-2H3
• InChIKey: NPFNNGNMQAHWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-[2-(2-phenylethyl)pyrrolidin-1-yl]pyrimidine
• IUPAC传统名: 5-methyl-4-(1-methylpyrazol-4-yl)-2-[2-(2-phenylethyl)pyrrolidin-1-yl]pyrimidine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-[2-(2-phenylethyl)pyrrolidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7332177
• LogD (pH = 7.4): 4.7341776
• Log P: 4.73419
• 摩尔折射率: 116.9855 cm^3
• 极化性: 40.84124 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.41
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5