4-chloro-2-[(1E)-3-[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]-2-methylprop-1-en-1-yl]phenol

• ChemBase编号: 832547
• 分子式: C18H23ClN6O
• 平均质量: 374.86782
• 单一同位素质量: 374.16218707
• SMILES: n1c(N2CCN(C/C(=C/c3c(ccc(c3)Cl)O)/C)CC2)cc(nc1N)N
• Canonical SMILES: C/C(=C\c1cc(Cl)ccc1O)/CN1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C18H23ClN6O/c1-12(8-13-9-14(19)2-3-15(13)26)11-24-4-6-25(7-5-24)17-10-16(20)22-18(21)23-17/h2-3,8-10,26H,4-7,11H2,1H3,(H4,20,21,22,23)/b12-8+
• InChIKey: JAWZKNCISXHWQD-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(1E)-3-[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]-2-methylprop-1-en-1-yl]phenol
• IUPAC传统名: 4-chloro-2-[(1E)-3-[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]-2-methylprop-1-en-1-yl]phenol
• 别名: 4-chloro-2-{(1E)-3-[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]-2-methylprop-1-en-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 8.809012
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.23029536
• LogD (pH = 7.4): 2.7875116
• Log P: 2.9449666
• 摩尔折射率: 109.1737 cm^3
• 极化性: 39.38127 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.9
• LOG S: -2.83
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4