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

• ChemBase编号: 425053
• 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(c2ccc(cc2)OC)CC1)NCC1OCCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1nc(NCC2CCCO2)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C25H30ClN5O2/c1-32-20-7-5-19(6-8-20)31-12-10-30(11-13-31)17-24-28-23-15-18(26)4-9-22(23)25(29-24)27-16-21-3-2-14-33-21/h4-9,15,21H,2-3,10-14,16-17H2,1H3,(H,27,28,29)
• InChIKey: KQVQOABKVBNMRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.29
• LOG S: -5.43
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 133.4325 cm^3
• 极化性: 51.478992 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
• Acid pKa: 18.372087
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.1235414
• LogD (pH = 7.4): 4.5162654
• Log P: 4.524485