2-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}-N-(thiophen-2-ylmethyl)quinazolin-4-amine

• ChemBase编号: 440556
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: n1c(c2c(nc1CN1C(CCOC)CCCC1)cccc2)NCc1sccc1
• Canonical SMILES: COCCC1CCCCN1Cc1nc(NCc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C22H28N4OS/c1-27-13-11-17-7-4-5-12-26(17)16-21-24-20-10-3-2-9-19(20)22(25-21)23-15-18-8-6-14-28-18/h2-3,6,8-10,14,17H,4-5,7,11-13,15-16H2,1H3,(H,23,24,25)
• InChIKey: WTHGYCRGGYXCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}-N-(thiophen-2-ylmethyl)quinazolin-4-amine
• IUPAC传统名: 2-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}-N-(thiophen-2-ylmethyl)quinazolin-4-amine
• 别名: 2-{[2-(2-methoxyethyl)-1-piperidinyl]methyl}-N-(2-thienylmethyl)-4-quinazolinamine

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): 2.6855206
• LogD (pH = 7.4): 4.2195964
• Log P: 4.4630084
• 摩尔折射率: 116.5848 cm^3
• 极化性: 45.34256 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.62
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7