N-[(4-methylphenyl)methyl]-2-(thiomorpholin-4-ylmethyl)quinazolin-4-amine

• ChemBase编号: 669904
• 分子式: C21H24N4S
• 平均质量: 364.50706
• 单一同位素质量: 364.17216779
• SMILES: n1c(c2c(nc1CN1CCSCC1)cccc2)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNc1nc(CN2CCSCC2)nc2c1cccc2
• InChI: InChI=1S/C21H24N4S/c1-16-6-8-17(9-7-16)14-22-21-18-4-2-3-5-19(18)23-20(24-21)15-25-10-12-26-13-11-25/h2-9H,10-15H2,1H3,(H,22,23,24)
• InChIKey: PGHHWEVDVDAEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-2-(thiomorpholin-4-ylmethyl)quinazolin-4-amine
• IUPAC传统名: N-[(4-methylphenyl)methyl]-2-(thiomorpholin-4-ylmethyl)quinazolin-4-amine
• 别名: N-(4-methylbenzyl)-2-(4-thiomorpholinylmethyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 18.440157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.060563
• LogD (pH = 7.4): 4.541871
• Log P: 4.5532584
• 摩尔折射率: 112.3751 cm^3
• 极化性: 43.51601 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.29
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5