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

• ChemBase编号: 739334
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(nc(nc(n1)CNC(=O)c1cc(Cn2nccc2)ccc1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2cccc(c2)Cn2cccn2)nc(n1)N(C)C
• InChI: InChI=1S/C17H20N8O/c1-24(2)17-22-14(21-16(18)23-17)10-19-15(26)13-6-3-5-12(9-13)11-25-8-4-7-20-25/h3-9H,10-11H2,1-2H3,(H,19,26)(H2,18,21,22,23)
• InChIKey: XQNUOPBOSSFSKW-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}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.567146
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7127863
• LogD (pH = 7.4): 1.7501311
• Log P: 1.7506287
• 摩尔折射率: 113.157 cm^3
• 极化性: 36.07192 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: -1.41
• LOG S: -1.88
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6