2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 466317
• 分子式: C15H20N10O
• 平均质量: 356.3857
• 单一同位素质量: 356.18215531
• SMILES: c1(nc(cc(c2cn(nc2)CC(=O)Nc2nnn(c2)CC)n1)N)N(C)C
• Canonical SMILES: CCn1nnc(c1)NC(=O)Cn1ncc(c1)c1cc(N)nc(n1)N(C)C
• InChI: InChI=1S/C15H20N10O/c1-4-24-8-13(21-22-24)20-14(26)9-25-7-10(6-17-25)11-5-12(16)19-15(18-11)23(2)3/h5-8H,4,9H2,1-3H3,(H,20,26)(H2,16,18,19)
• InChIKey: VKUOYUGYEXSPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]pyrazol-1-yl}-N-(1-ethyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.84353
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.34951878
• LogD (pH = 7.4): 0.95558476
• Log P: 0.97356755
• 摩尔折射率: 122.4628 cm^3
• 极化性: 36.315502 Å^3
• 极化表面积: 132.67 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: 6
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 132.67 Å^2
• 可自由旋转的化学键: 6