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

• ChemBase编号: 516204
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCCC1)OC
• InChI: InChI=1S/C21H23N5O3/c1-14-17(20(27)25-10-4-5-11-25)13-23-26(14)21-22-9-8-18(24-21)16-12-15(28-2)6-7-19(16)29-3/h6-9,12-13H,4-5,10-11H2,1-3H3
• InChIKey: KEJYQQZUPWYGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-[5-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-2-[5-methyl-4-(pyrrolidine-1-carbonyl)pyrazol-1-yl]pyrimidine
• 别名: 4-(2,5-dimethoxyphenyl)-2-[5-methyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrazol-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4354153
• LogD (pH = 7.4): 2.4354243
• Log P: 2.4354243
• 摩尔折射率: 110.2831 cm^3
• 极化性: 42.186604 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.96
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3