4-[(dipropylamino)methyl]-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 555609
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(cc(nc1)CCNC(=O)c1ccc(CN(CCC)CCC)cc1)O
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NCCc1ncnc(c1)O)CCC
• InChI: InChI=1S/C20H28N4O2/c1-3-11-24(12-4-2)14-16-5-7-17(8-6-16)20(26)21-10-9-18-13-19(25)23-15-22-18/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,21,26)(H,22,23,25)
• InChIKey: WWPMTKDEOCVJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dipropylamino)methyl]-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(dipropylamino)methyl]-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]benzamide
• 别名: 4-[(dipropylamino)methyl]-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.825059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26404873
• LogD (pH = 7.4): 0.88282424
• Log P: 3.1579592
• 摩尔折射率: 104.8695 cm^3
• 极化性: 39.664593 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.42
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 10