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

• ChemBase编号: 483397
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(nc(nc2c1cccc2)CN(C(c1sccc1)C)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: CN(C(c1cccs1)C)Cc1nc(N2CCN(CC2)C(=O)C)c2c(n1)cccc2
• InChI: InChI=1S/C22H27N5OS/c1-16(20-9-6-14-29-20)25(3)15-21-23-19-8-5-4-7-18(19)22(24-21)27-12-10-26(11-13-27)17(2)28/h4-9,14,16H,10-13,15H2,1-3H3
• InChIKey: KDOWNWVXOQYHNN-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]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)quinazolin-4-yl]piperazin-1-yl}ethanone
• 别名: N-{[4-(4-acetyl-1-piperazinyl)-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): 2.8561969
• LogD (pH = 7.4): 3.8037362
• Log P: 3.8497002
• 摩尔折射率: 117.8386 cm^3
• 极化性: 45.849155 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: 1.35
• LOG S: -2.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5