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

• ChemBase编号: 456271
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(nc2c1cccc2)CN1CCN(C=O)CC1)NC1CCCCC1
• Canonical SMILES: O=CN1CCN(CC1)Cc1nc(NC2CCCCC2)c2c(n1)cccc2
• InChI: InChI=1S/C20H27N5O/c26-15-25-12-10-24(11-13-25)14-19-22-18-9-5-4-8-17(18)20(23-19)21-16-6-2-1-3-7-16/h4-5,8-9,15-16H,1-3,6-7,10-14H2,(H,21,22,23)
• InChIKey: MGNLQKYLNNEUJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.407808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.722415
• LogD (pH = 7.4): 2.7958877
• Log P: 2.7969096
• 摩尔折射率: 104.2062 cm^3
• 极化性: 40.567684 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.29
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4