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

• ChemBase编号: 667607
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(nc(c(c1C)CC(=O)NCc1nc(nc(n1)N)N(C)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C19H24N8O/c1-12-15(13(2)27(25-12)14-8-6-5-7-9-14)10-17(28)21-11-16-22-18(20)24-19(23-16)26(3)4/h5-9H,10-11H2,1-4H3,(H,21,28)(H2,20,22,23,24)
• InChIKey: OEQOBCLRBQTCLI-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}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.951031
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0713985
• LogD (pH = 7.4): 2.1095948
• Log P: 2.1101043
• 摩尔折射率: 111.7953 cm^3
• 极化性: 40.54083 Å^3
• 极化表面积: 114.85 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: -0.38
• LOG S: -2.96
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6