N-[(6-hydroxypyrimidin-4-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 647846
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(C(=O)NCc2cc(ncn2)O)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C15H16N4O2/c1-2-7-16-13-6-4-3-5-12(13)15(21)17-9-11-8-14(20)19-10-18-11/h2-6,8,10,16H,1,7,9H2,(H,17,21)(H,18,19,20)
• InChIKey: HPJCMVJCPRRING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-[(6-hydroxypyrimidin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.682999
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0743504
• LogD (pH = 7.4): 2.0748875
• Log P: 2.074917
• 摩尔折射率: 82.4387 cm^3
• 极化性: 29.843033 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.01
• LOG S: -2.99
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6