methyl 2-[1-({4-[ethyl(2-methylprop-2-en-1-yl)amino]quinazolin-2-yl}methyl)-3-oxopiperazin-2-yl]acetate

• ChemBase编号: 331214
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(nc(nc2c1cccc2)CN1C(C(=O)NCC1)CC(=O)OC)N(CC(=C)C)CC
• Canonical SMILES: CCN(c1nc(CN2CCNC(=O)C2CC(=O)OC)nc2c1cccc2)CC(=C)C
• InChI: InChI=1S/C22H29N5O3/c1-5-26(13-15(2)3)21-16-8-6-7-9-17(16)24-19(25-21)14-27-11-10-23-22(29)18(27)12-20(28)30-4/h6-9,18H,2,5,10-14H2,1,3-4H3,(H,23,29)
• InChIKey: MKODGYSKNXGKQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-({4-[ethyl(2-methylprop-2-en-1-yl)amino]quinazolin-2-yl}methyl)-3-oxopiperazin-2-yl]acetate
• IUPAC传统名: methyl 2-[1-({4-[ethyl(2-methylprop-2-en-1-yl)amino]quinazolin-2-yl}methyl)-3-oxopiperazin-2-yl]acetate
• 别名: methyl [1-({4-[ethyl(2-methyl-2-propen-1-yl)amino]-2-quinazolinyl}methyl)-3-oxo-2-piperazinyl]acetate

理论计算性质

JChem

• Acid pKa: 13.754133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.731298
• LogD (pH = 7.4): 2.746849
• Log P: 2.7470512
• 摩尔折射率: 115.9222 cm^3
• 极化性: 45.49278 Å^3
• 极化表面积: 87.66 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: 3.41
• LOG S: -1.47
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7