6-methyl-N4-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 549894
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: n1c(nc(cc1NCc1c(N2CCN(c3ncccc3)CC2)nccc1)C)N
• Canonical SMILES: Cc1cc(NCc2cccnc2N2CCN(CC2)c2ccccn2)nc(n1)N
• InChI: InChI=1S/C20H24N8/c1-15-13-17(26-20(21)25-15)24-14-16-5-4-8-23-19(16)28-11-9-27(10-12-28)18-6-2-3-7-22-18/h2-8,13H,9-12,14H2,1H3,(H3,21,24,25,26)
• InChIKey: KGZLUPUDNXJNCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.040058
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.98025453
• LogD (pH = 7.4): 1.5896599
• Log P: 2.4225283
• 摩尔折射率: 114.3705 cm^3
• 极化性: 40.72553 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -5.65
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5