6-(propan-2-yl)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-4-amine

• ChemBase编号: 354357
• 分子式: C22H27N7
• 平均质量: 389.49668
• 单一同位素质量: 389.2327939
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNc2cc(ncn2)C(C)C)cccn1
• Canonical SMILES: CC(c1ncnc(c1)NCc1cccnc1N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C22H27N7/c1-17(2)19-14-20(27-16-26-19)25-15-18-6-5-9-24-22(18)29-12-10-28(11-13-29)21-7-3-4-8-23-21/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,25,26,27)
• InChIKey: FTEXFSTVWJYLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-4-amine
• 别名: 6-isopropyl-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.784433
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8628539
• LogD (pH = 7.4): 3.7426848
• Log P: 3.8161905
• 摩尔折射率: 118.9255 cm^3
• 极化性: 43.266094 Å^3
• 极化表面积: 70.07 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: 2.71
• LOG S: -4.35
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6