1-{4-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)quinazolin-4-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 521258
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(nc(nc2c1cccc2)CN(C(c1sccc1)C)C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CC(c1cccs1)N(Cc1nc2ccccc2c(n1)N1CCCN(CC1)C(=O)C)C
• InChI: InChI=1S/C23H29N5OS/c1-17(21-10-6-15-30-21)26(3)16-22-24-20-9-5-4-8-19(20)23(25-22)28-12-7-11-27(13-14-28)18(2)29/h4-6,8-10,15,17H,7,11-14,16H2,1-3H3
• InChIKey: SYHJJSZMGAIFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)quinazolin-4-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)quinazolin-4-yl]-1,4-diazepan-1-yl}ethanone
• 别名: N-{[4-(4-acetyl-1,4-diazepan-1-yl)-2-quinazolinyl]methyl}-N-methyl-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9290812
• LogD (pH = 7.4): 3.8767729
• Log P: 3.9227557
• 摩尔折射率: 122.704 cm^3
• 极化性: 47.692513 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.05
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5