2-(4-{[2-(hydroxymethyl)quinazolin-4-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 680889
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(nc(nc2c1cccc2)CO)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: OCc1nc(NC2CCN(CC2)c2ncccc2C#N)c2c(n1)cccc2
• InChI: InChI=1S/C20H20N6O/c21-12-14-4-3-9-22-20(14)26-10-7-15(8-11-26)23-19-16-5-1-2-6-17(16)24-18(13-27)25-19/h1-6,9,15,27H,7-8,10-11,13H2,(H,23,24,25)
• InChIKey: DWBUMMPHMSBDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(hydroxymethyl)quinazolin-4-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{[2-(hydroxymethyl)quinazolin-4-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 2-(4-{[2-(hydroxymethyl)quinazolin-4-yl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.567739
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5616875
• LogD (pH = 7.4): 2.5993912
• Log P: 2.599893
• 摩尔折射率: 105.4622 cm^3
• 极化性: 39.79068 Å^3
• 极化表面积: 97.96 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: 2
• Log P: 1.99
• LOG S: -4.2
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 4