4-[(4-{[(4-methylphenyl)methyl]amino}quinazolin-2-yl)methyl]piperazine-1-carbaldehyde

• ChemBase编号: 746545
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c(c2c(nc1CN1CCN(C=O)CC1)cccc2)NCc1ccc(cc1)C
• Canonical SMILES: O=CN1CCN(CC1)Cc1nc(NCc2ccc(cc2)C)c2c(n1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-17-6-8-18(9-7-17)14-23-22-19-4-2-3-5-20(19)24-21(25-22)15-26-10-12-27(16-28)13-11-26/h2-9,16H,10-15H2,1H3,(H,23,24,25)
• InChIKey: YYRVGYJYOMJLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{[(4-methylphenyl)methyl]amino}quinazolin-2-yl)methyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[(4-{[(4-methylphenyl)methyl]amino}quinazolin-2-yl)methyl]piperazine-1-carbaldehyde
• 别名: 4-({4-[(4-methylbenzyl)amino]-2-quinazolinyl}methyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 18.440155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2518227
• LogD (pH = 7.4): 3.325038
• Log P: 3.3260558
• 摩尔折射率: 112.8458 cm^3
• 极化性: 43.460835 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.27
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5