N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase编号: 681573
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(nc(nc(n1)CNC(=O)c1ccc(n2nc(cc2C)C)cc1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2ccc(cc2)n2nc(cc2C)C)nc(n1)N(C)C
• InChI: InChI=1S/C18H22N8O/c1-11-9-12(2)26(24-11)14-7-5-13(6-8-14)16(27)20-10-15-21-17(19)23-18(22-15)25(3)4/h5-9H,10H2,1-4H3,(H,20,27)(H2,19,21,22,23)
• InChIKey: HSIJZYQCDCVYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-4-(3,5-dimethylpyrazol-1-yl)benzamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.991633
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9945724
• LogD (pH = 7.4): 2.0331037
• Log P: 2.0336165
• 摩尔折射率: 107.7439 cm^3
• 极化性: 38.491234 Å^3
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.04
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 5