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

• ChemBase编号: 570059
• 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(CNc2nc(c(cn2)C)CC)cccn1
• Canonical SMILES: CCc1nc(NCc2cccnc2N2CCN(CC2)c2ccccn2)ncc1C
• InChI: InChI=1S/C22H27N7/c1-3-19-17(2)15-25-22(27-19)26-16-18-7-6-10-24-21(18)29-13-11-28(12-14-29)20-8-4-5-9-23-20/h4-10,15H,3,11-14,16H2,1-2H3,(H,25,26,27)
• InChIKey: XMHCTKUJANBHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.231472
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3119936
• LogD (pH = 7.4): 3.8058448
• Log P: 3.870954
• 摩尔折射率: 119.0247 cm^3
• 极化性: 43.193516 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: 2.74
• LOG S: -4.38
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6