1-[4-({6-chloro-4-[(2-methoxyethyl)amino]quinazolin-2-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 369382
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: n1c(c2c(nc1CN1CCN(C(=O)C)CC1)ccc(c2)Cl)NCCOC
• Canonical SMILES: COCCNc1nc(CN2CCN(CC2)C(=O)C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C18H24ClN5O2/c1-13(25)24-8-6-23(7-9-24)12-17-21-16-4-3-14(19)11-15(16)18(22-17)20-5-10-26-2/h3-4,11H,5-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: OARUBKKYCUDXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({6-chloro-4-[(2-methoxyethyl)amino]quinazolin-2-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({6-chloro-4-[(2-methoxyethyl)amino]quinazolin-2-yl}methyl)piperazin-1-yl]ethanone
• 别名: 2-[(4-acetyl-1-piperazinyl)methyl]-6-chloro-N-(2-methoxyethyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 18.37358
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5387738
• LogD (pH = 7.4): 1.600748
• Log P: 1.6015981
• 摩尔折射率: 103.5308 cm^3
• 极化性: 40.16628 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.27
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5