2-({4-[2-(hydroxymethyl)quinazolin-4-yl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 624780
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc(nc2c1cccc2)CO)N1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: OCc1nc2ccccc2c(n1)N1CCN(CC1)Cc1ccccc1C#N
• InChI: InChI=1S/C21H21N5O/c22-13-16-5-1-2-6-17(16)14-25-9-11-26(12-10-25)21-18-7-3-4-8-19(18)23-20(15-27)24-21/h1-8,27H,9-12,14-15H2
• InChIKey: ZPMBXXNZWXUPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(hydroxymethyl)quinazolin-4-yl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[2-(hydroxymethyl)quinazolin-4-yl]piperazin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[2-(hydroxymethyl)quinazolin-4-yl]piperazin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 13.56624
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2645102
• LogD (pH = 7.4): 3.31717
• Log P: 3.375832
• 摩尔折射率: 106.2535 cm^3
• 极化性: 41.088223 Å^3
• 极化表面积: 76.28 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.98
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4