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

• ChemBase编号: 854075
• 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(CNc2c(C(C)C)cncn2)cccn1
• Canonical SMILES: CC(c1cncnc1NCc1cccnc1N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C22H27N7/c1-17(2)19-15-23-16-27-21(19)26-14-18-6-5-9-25-22(18)29-12-10-28(11-13-29)20-7-3-4-8-24-20/h3-9,15-17H,10-14H2,1-2H3,(H,23,26,27)
• InChIKey: XIOOHIPGOQOBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-4-amine
• IUPAC传统名: 5-isopropyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-4-amine
• 别名: 5-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: 19.029343
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9893329
• LogD (pH = 7.4): 3.619056
• Log P: 3.6863072
• 摩尔折射率: 119.3234 cm^3
• 极化性: 43.267666 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