4-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 664766
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: c1(c(cnc(n1)NCCC1N(CCC1)C)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: CN1CCCC1CCNc1ncc(c(n1)c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C23H27N5/c1-17-5-7-19(8-6-17)22-21(18-9-12-24-13-10-18)16-26-23(27-22)25-14-11-20-4-3-15-28(20)2/h5-10,12-13,16,20H,3-4,11,14-15H2,1-2H3,(H,25,26,27)
• InChIKey: REVAYSKEOUYNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(pyridin-4-yl)pyrimidin-2-amine
• 别名: 4-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-pyridin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.899736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3707251
• LogD (pH = 7.4): 1.8855022
• Log P: 3.7215185
• 摩尔折射率: 115.7425 cm^3
• 极化性: 46.264256 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.46
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6