N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 665334
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc(nc(n1)N)N(C)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCc1nc(N)nc(n1)N(C)C)C
• InChI: InChI=1S/C15H24N8O/c1-9(2)6-10-7-11(23(5)21-10)13(24)17-8-12-18-14(16)20-15(19-12)22(3)4/h7,9H,6,8H2,1-5H3,(H,17,24)(H2,16,18,19,20)
• InChIKey: VRNGGVYWEZEYQM-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}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 33.799774 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
• Acid pKa: 14.123876
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4404974
• LogD (pH = 7.4): 1.4777861
• Log P: 1.478283
• 摩尔折射率: 106.7899 cm^3

Provided by Chembridge

• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.78