1-{4-[8-methyl-2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)quinazolin-4-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 819829
• 分子式: C24H31N5OS
• 平均质量: 437.60084
• 单一同位素质量: 437.22493164
• SMILES: c1(c2c(nc(n1)CN(C(c1sccc1)C)C)c(ccc2)C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CC(c1cccs1)N(Cc1nc(N2CCCN(CC2)C(=O)C)c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C24H31N5OS/c1-17-8-5-9-20-23(17)25-22(16-27(4)18(2)21-10-6-15-31-21)26-24(20)29-12-7-11-28(13-14-29)19(3)30/h5-6,8-10,15,18H,7,11-14,16H2,1-4H3
• InChIKey: ZSAQKOXTQFKGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[8-methyl-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-[8-methyl-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)-8-methyl-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): 3.3924003
• LogD (pH = 7.4): 4.372336
• Log P: 4.4225626
• 摩尔折射率: 127.7452 cm^3
• 极化性: 49.458073 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: 2.41
• LOG S: -3.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5