4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase编号: 668635
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: C(=O)(Nc1nnc(cc1)C)c1ccc(CN(Cc2cnc(nc2)N)C)cc1
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1ccc(cc1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C19H21N7O/c1-13-3-8-17(25-24-13)23-18(27)16-6-4-14(5-7-16)11-26(2)12-15-9-21-19(20)22-10-15/h3-10H,11-12H2,1-2H3,(H2,20,21,22)(H,23,25,27)
• InChIKey: IQJWXGXHABOBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC传统名: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide
• 别名: 4-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.170196
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.78257096
• LogD (pH = 7.4): 0.8450104
• Log P: 1.1857356
• 摩尔折射率: 108.6689 cm^3
• 极化性: 38.911865 Å^3
• 极化表面积: 109.92 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: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.41
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 6