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

• ChemBase编号: 598707
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(c(cnc(n1)NCCC1N(CCC1)C)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: CN1CCCC1CCNc1ncc(c(n1)c1ccc(cc1)C)c1cncnc1
• InChI: InChI=1S/C22H26N6/c1-16-5-7-17(8-6-16)21-20(18-12-23-15-24-13-18)14-26-22(27-21)25-10-9-19-4-3-11-28(19)2/h5-8,12-15,19H,3-4,9-11H2,1-2H3,(H,25,26,27)
• InChIKey: VXGRMTKVINUBGN-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-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: 4-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,5'-bipyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.602032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28738475
• LogD (pH = 7.4): 1.1880901
• Log P: 3.0156806
• 摩尔折射率: 114.5637 cm^3
• 极化性: 45.33477 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: 3.2
• LOG S: -3.65
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6