N-[(3,4-dimethoxyphenyl)methyl]-2-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]methyl}-N-methylquinazolin-4-amine

• ChemBase编号: 844776
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: c1(nc(nc2c1cccc2)CN(Cc1occc1)CC#C)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: C#CCN(Cc1ccco1)Cc1nc(N(Cc2ccc(c(c2)OC)OC)C)c2c(n1)cccc2
• InChI: InChI=1S/C27H28N4O3/c1-5-14-31(18-21-9-8-15-34-21)19-26-28-23-11-7-6-10-22(23)27(29-26)30(2)17-20-12-13-24(32-3)25(16-20)33-4/h1,6-13,15-16H,14,17-19H2,2-4H3
• InChIKey: GGLUJKDAMZAPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]methyl}-N-methylquinazolin-4-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]methyl}-N-methylquinazolin-4-amine
• 别名: N-(3,4-dimethoxybenzyl)-2-{[(2-furylmethyl)(2-propyn-1-yl)amino]methyl}-N-methyl-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.9252872
• LogD (pH = 7.4): 5.017834
• Log P: 5.0191503
• 摩尔折射率: 133.7187 cm^3
• 极化性: 51.59664 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.78
• LOG S: -3.81
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 9