1-{4-[(6-chloro-4-{[(2,3-dimethoxyphenyl)methyl]amino}quinazolin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 394487
• 分子式: C24H28ClN5O3
• 平均质量: 469.96382
• 单一同位素质量: 469.18806746
• SMILES: c1(nc(nc2c1cc(cc2)Cl)CN1CCN(C(=O)C)CC1)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNc1nc(CN2CCN(CC2)C(=O)C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C24H28ClN5O3/c1-16(31)30-11-9-29(10-12-30)15-22-27-20-8-7-18(25)13-19(20)24(28-22)26-14-17-5-4-6-21(32-2)23(17)33-3/h4-8,13H,9-12,14-15H2,1-3H3,(H,26,27,28)
• InChIKey: AUHISORANXKJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-chloro-4-{[(2,3-dimethoxyphenyl)methyl]amino}quinazolin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(6-chloro-4-{[(2,3-dimethoxyphenyl)methyl]amino}quinazolin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 2-[(4-acetyl-1-piperazinyl)methyl]-6-chloro-N-(2,3-dimethoxybenzyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 18.005713
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9916172
• LogD (pH = 7.4): 3.053488
• Log P: 3.0543365
• 摩尔折射率: 130.0263 cm^3
• 极化性: 50.4145 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.66
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5