4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 368913
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(cn(nc1)C)NC(=O)c1ccc(CN(Cc2cnc(nc2)N)C)cc1
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C18H21N7O/c1-24(11-14-7-20-18(19)21-8-14)10-13-3-5-15(6-4-13)17(26)23-16-9-22-25(2)12-16/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H2,19,20,21)
• InChIKey: QBBULNZABONSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 4-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.460129
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.88582355
• LogD (pH = 7.4): 0.742882
• Log P: 1.0852103
• 摩尔折射率: 114.9609 cm^3
• 极化性: 37.499893 Å^3
• 极化表面积: 101.96 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.33
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6