2-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-N-[(2-methoxyphenyl)methyl]-8-methylquinazolin-4-amine

• ChemBase编号: 637037
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(nc(nc2c1cccc2C)CN1CCN(C(=O)c2occc2)CC1)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNc1nc(CN2CCN(CC2)C(=O)c2ccco2)nc2c1cccc2C
• InChI: InChI=1S/C27H29N5O3/c1-19-7-5-9-21-25(19)29-24(30-26(21)28-17-20-8-3-4-10-22(20)34-2)18-31-12-14-32(15-13-31)27(33)23-11-6-16-35-23/h3-11,16H,12-15,17-18H2,1-2H3,(H,28,29,30)
• InChIKey: RZNZFUDGXYKDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-N-[(2-methoxyphenyl)methyl]-8-methylquinazolin-4-amine
• IUPAC传统名: 2-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-N-[(2-methoxyphenyl)methyl]-8-methylquinazolin-4-amine
• 别名: 2-{[4-(2-furoyl)-1-piperazinyl]methyl}-N-(2-methoxybenzyl)-8-methyl-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 18.821302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9293811
• LogD (pH = 7.4): 3.970712
• Log P: 3.971265
• 摩尔折射率: 136.8609 cm^3
• 极化性: 52.20159 Å^3
• 极化表面积: 83.73 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: 3.84
• LOG S: -5.48
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6