3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(2,6-dimethylphenyl)benzamide

• ChemBase编号: 832584
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N(C(=O)c1cc(CN(Cc2cnc(nc2)N)C)ccc1)c1c(cccc1C)C
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1cccc(c1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C22H25N5O/c1-15-6-4-7-16(2)20(15)26-21(28)19-9-5-8-17(10-19)13-27(3)14-18-11-24-22(23)25-12-18/h4-12H,13-14H2,1-3H3,(H,26,28)(H2,23,24,25)
• InChIKey: XPQNZKMMKPSORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(2,6-dimethylphenyl)benzamide
• IUPAC传统名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(2,6-dimethylphenyl)benzamide
• 别名: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-(2,6-dimethylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.309739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0219736
• LogD (pH = 7.4): 3.4872477
• Log P: 3.684193
• 摩尔折射率: 116.1399 cm^3
• 极化性: 42.46102 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 1.48
• LOG S: -3.21
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6