2-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-N-(3-methoxypropyl)-6-methylquinazolin-4-amine

• ChemBase编号: 469173
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n1c(c2c(nc1CN1CCN(C(=O)c3cc(OC)ccc3)CC1)ccc(c2)C)NCCCOC
• Canonical SMILES: COCCCNc1nc(CN2CCN(CC2)C(=O)c2cccc(c2)OC)nc2c1cc(C)cc2
• InChI: InChI=1S/C26H33N5O3/c1-19-8-9-23-22(16-19)25(27-10-5-15-33-2)29-24(28-23)18-30-11-13-31(14-12-30)26(32)20-6-4-7-21(17-20)34-3/h4,6-9,16-17H,5,10-15,18H2,1-3H3,(H,27,28,29)
• InChIKey: RPDVLSILNSGFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-N-(3-methoxypropyl)-6-methylquinazolin-4-amine
• IUPAC传统名: 2-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-N-(3-methoxypropyl)-6-methylquinazolin-4-amine
• 别名: 2-{[4-(3-methoxybenzoyl)-1-piperazinyl]methyl}-N-(3-methoxypropyl)-6-methyl-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0745447
• LogD (pH = 7.4): 3.1428733
• Log P: 3.1438177
• 摩尔折射率: 135.7663 cm^3
• 极化性: 51.95452 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.65
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7