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

• ChemBase编号: 755718
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(c(cnc(n1)NCCN1CCCC1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCN2CCCC2)ncc1c1ccncc1
• InChI: InChI=1S/C22H25N5/c1-17-4-6-19(7-5-17)21-20(18-8-10-23-11-9-18)16-25-22(26-21)24-12-15-27-13-2-3-14-27/h4-11,16H,2-3,12-15H2,1H3,(H,24,25,26)
• InChIKey: NFKYNLRNDMIVRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.333831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5198044
• LogD (pH = 7.4): 2.2631788
• Log P: 3.6017916
• 摩尔折射率: 111.2069 cm^3
• 极化性: 44.417202 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: 3.89
• LOG S: -4.14
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6