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

• ChemBase编号: 521332
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(nc(nc(n1)CNC(=O)CCc1c(n(nc1C)C)C)N)N(C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C15H24N8O/c1-9-11(10(2)23(5)21-9)6-7-13(24)17-8-12-18-14(16)20-15(19-12)22(3)4/h6-8H2,1-5H3,(H,17,24)(H2,16,18,19,20)
• InChIKey: OBDOLEODIJGERI-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-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.963158
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.83845115
• LogD (pH = 7.4): 0.8782376
• Log P: 0.87876767
• 摩尔折射率: 106.938 cm^3
• 极化性: 33.924145 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: -1.89
• LOG S: -1.32
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6