7-chloro-2-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine

• ChemBase编号: 395516
• 分子式: C24H27ClFN5O
• 平均质量: 455.9554832
• 单一同位素质量: 455.18881641
• SMILES: c1(nc(nc2c1ccc(c2)Cl)CN1CCN(c2ccc(cc2)F)CC1)NCC1OCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(nc2NCC1CCCO1)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H27ClFN5O/c25-17-3-8-21-22(14-17)28-23(29-24(21)27-15-20-2-1-13-32-20)16-30-9-11-31(12-10-30)19-6-4-18(26)5-7-19/h3-8,14,20H,1-2,9-13,15-16H2,(H,27,28,29)
• InChIKey: HBMRLDWBUAOVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• IUPAC传统名: 7-chloro-2-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• 别名: 7-chloro-2-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 18.372087
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5109754
• LogD (pH = 7.4): 4.8606343
• Log P: 4.86754
• 摩尔折射率: 127.1857 cm^3
• 极化性: 48.616577 Å^3
• 极化表面积: 53.52 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: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.95
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6