ethyl 2-[1-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperidin-2-yl]acetate

• ChemBase编号: 758151
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: n1c(c2c(nc1CN1C(CC(=O)OCC)CCCC1)cccc2)NCc1sccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(NCc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C23H28N4O2S/c1-2-29-22(28)14-17-8-5-6-12-27(17)16-21-25-20-11-4-3-10-19(20)23(26-21)24-15-18-9-7-13-30-18/h3-4,7,9-11,13,17H,2,5-6,8,12,14-16H2,1H3,(H,24,25,26)
• InChIKey: CHIQZBBCUZOUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperidin-2-yl]acetate
• 别名: ethyl [1-({4-[(2-thienylmethyl)amino]-2-quinazolinyl}methyl)-2-piperidinyl]acetate

理论计算性质

JChem

• Acid pKa: 17.822857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5347748
• LogD (pH = 7.4): 4.596818
• Log P: 4.6596465
• 摩尔折射率: 120.9776 cm^3
• 极化性: 47.245567 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.04
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7