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

• ChemBase编号: 386471
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nc(nc2c1cccc2)CN1CCN(C(=O)C)CC1)N(CC(=C)C)CC
• Canonical SMILES: CCN(c1nc(CN2CCN(CC2)C(=O)C)nc2c1cccc2)CC(=C)C
• InChI: InChI=1S/C21H29N5O/c1-5-25(14-16(2)3)21-18-8-6-7-9-19(18)22-20(23-21)15-24-10-12-26(13-11-24)17(4)27/h6-9H,2,5,10-15H2,1,3-4H3
• InChIKey: HMNBHTFMDLXPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[ethyl(2-methylprop-2-en-1-yl)amino]quinazolin-2-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[ethyl(2-methylprop-2-en-1-yl)amino]quinazolin-2-yl}methyl)piperazin-1-yl]ethanone
• 别名: 2-[(4-acetyl-1-piperazinyl)methyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0433073
• LogD (pH = 7.4): 3.116568
• Log P: 3.1175866
• 摩尔折射率: 110.1106 cm^3
• 极化性: 42.90937 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -1.02
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5