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

• ChemBase编号: 519732
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(c(cnc(n1)NCCN1CCCC1)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCN2CCCC2)ncc1c1cncnc1
• InChI: InChI=1S/C21H24N6/c1-16-4-6-17(7-5-16)20-19(18-12-22-15-23-13-18)14-25-21(26-20)24-8-11-27-9-2-3-10-27/h4-7,12-15H,2-3,8-11H2,1H3,(H,24,25,26)
• InChIKey: PPKISPIYVIGRIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13117093
• LogD (pH = 7.4): 1.5739152
• Log P: 2.8959537
• 摩尔折射率: 110.0281 cm^3
• 极化性: 43.487877 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.33
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6