2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-N-[(4-methylphenyl)methyl]quinazolin-4-amine

• ChemBase编号: 649395
• 分子式: C23H25N5S
• 平均质量: 403.5431
• 单一同位素质量: 403.18306683
• SMILES: n1c(c2c(nc1CN(C(c1nccs1)C)C)cccc2)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNc1nc(CN(C(c2nccs2)C)C)nc2c1cccc2
• InChI: InChI=1S/C23H25N5S/c1-16-8-10-18(11-9-16)14-25-22-19-6-4-5-7-20(19)26-21(27-22)15-28(3)17(2)23-24-12-13-29-23/h4-13,17H,14-15H2,1-3H3,(H,25,26,27)
• InChIKey: CTFFYMWEXXGXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-N-[(4-methylphenyl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-N-[(4-methylphenyl)methyl]quinazolin-4-amine
• 别名: N-(4-methylbenzyl)-2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 18.440119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.1608114
• LogD (pH = 7.4): 5.241472
• Log P: 5.2426033
• 摩尔折射率: 120.6569 cm^3
• 极化性: 46.671852 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.59
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7