2-methyl-4-[2-(2-phenylethyl)pyrrolidin-1-yl]-6-(piperidin-4-yl)pyrimidine

• ChemBase编号: 453083
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1C(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCCC1CCc1ccccc1
• InChI: InChI=1S/C22H30N4/c1-17-24-21(19-11-13-23-14-12-19)16-22(25-17)26-15-5-8-20(26)10-9-18-6-3-2-4-7-18/h2-4,6-7,16,19-20,23H,5,8-15H2,1H3
• InChIKey: KTPONLADDAQDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[2-(2-phenylethyl)pyrrolidin-1-yl]-6-(piperidin-4-yl)pyrimidine
• IUPAC传统名: 2-methyl-4-[2-(2-phenylethyl)pyrrolidin-1-yl]-6-(piperidin-4-yl)pyrimidine
• 别名: 2-methyl-4-[2-(2-phenylethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.020817
• LogD (pH = 7.4): 1.9591817
• Log P: 4.456623
• 摩尔折射率: 108.2917 cm^3
• 极化性: 41.227 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.6
• LOG S: -3.82
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5