1-[4-(2-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]methyl}quinazolin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 415612
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(nc(nc2c1cccc2)CN(Cc1occc1)CC#C)N1CCN(C(=O)C)CC1
• Canonical SMILES: C#CCN(Cc1ccco1)Cc1nc(N2CCN(CC2)C(=O)C)c2c(n1)cccc2
• InChI: InChI=1S/C23H25N5O2/c1-3-10-26(16-19-7-6-15-30-19)17-22-24-21-9-5-4-8-20(21)23(25-22)28-13-11-27(12-14-28)18(2)29/h1,4-9,15H,10-14,16-17H2,2H3
• InChIKey: OIAAPXKLSOGOIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]methyl}quinazolin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]methyl}quinazolin-4-yl)piperazin-1-yl]ethanone
• 别名: N-{[4-(4-acetyl-1-piperazinyl)-2-quinazolinyl]methyl}-N-(2-furylmethyl)-2-propyn-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7322302
• LogD (pH = 7.4): 2.8245835
• Log P: 2.8258965
• 摩尔折射率: 116.501 cm^3
• 极化性: 44.804607 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.13
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7