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

• ChemBase编号: 377443
• 分子式: C25H30ClN5O2
• 平均质量: 467.991
• 单一同位素质量: 467.20880291
• SMILES: c1(nc(nc2c1ccc(c2)Cl)CN1CCN(c2c(OC)cccc2)CC1)NCC1OCCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)Cc1nc(NCC2CCCO2)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C25H30ClN5O2/c1-32-23-7-3-2-6-22(23)31-12-10-30(11-13-31)17-24-28-21-15-18(26)8-9-20(21)25(29-24)27-16-19-5-4-14-33-19/h2-3,6-9,15,19H,4-5,10-14,16-17H2,1H3,(H,27,28,29)
• InChIKey: SJZOHHVFELIDIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.372087
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.2312074
• LogD (pH = 7.4): 4.519242
• Log P: 4.524485
• 摩尔折射率: 133.4325 cm^3
• 极化性: 51.481155 Å^3
• 极化表面积: 62.75 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: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.5
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 6