6-{4-[(8-chloroquinolin-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 571943
• 分子式: C18H20ClN7
• 平均质量: 369.8513
• 单一同位素质量: 369.14687136
• SMILES: n1c(N2CCN(Cc3nc4c(Cl)cccc4cc3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H20ClN7/c19-14-3-1-2-12-4-5-13(22-17(12)14)11-25-6-8-26(9-7-25)16-10-15(20)23-18(21)24-16/h1-5,10H,6-9,11H2,(H4,20,21,23,24)
• InChIKey: CEQLCVWBOBKFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(8-chloroquinolin-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[(8-chloroquinolin-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-{4-[(8-chloroquinolin-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.93418974
• LogD (pH = 7.4): 2.6493583
• Log P: 2.7823925
• 摩尔折射率: 105.9913 cm^3
• 极化性: 40.045597 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -2.8
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3