2-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine

• ChemBase编号: 345688
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: n1c(c2c(nc1CN1CCN(c3c(OC)cccc3)CC1)cccc2)NCc1oc(cc1)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)Cc1nc(NCc2ccc(o2)C)c2c(n1)cccc2
• InChI: InChI=1S/C26H29N5O2/c1-19-11-12-20(33-19)17-27-26-21-7-3-4-8-22(21)28-25(29-26)18-30-13-15-31(16-14-30)23-9-5-6-10-24(23)32-2/h3-12H,13-18H2,1-2H3,(H,27,28,29)
• InChIKey: WVGWACMGZBJABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine
• 别名: 2-{[4-(2-methoxyphenyl)-1-piperazinyl]methyl}-N-[(5-methyl-2-furyl)methyl]-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 17.03743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.238898
• LogD (pH = 7.4): 4.5750227
• Log P: 4.581541
• 摩尔折射率: 132.5262 cm^3
• 极化性: 50.518227 Å^3
• 极化表面积: 66.66 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: 4.2
• LOG S: -5.7
• 极化表面积: 66.66 Å^2
• 可自由旋转的化学键: 6