2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 374826
• 分子式: C19H19N9O
• 平均质量: 389.41386
• 单一同位素质量: 389.17125627
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1ncc(c2nc(nc(c2)C)N)c1
• Canonical SMILES: Cc1nc(N)nc(c1)c1cnn(c1)CC(=O)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C19H19N9O/c1-12-7-15(24-19(20)23-12)13-9-22-28(10-13)11-18(29)25-17-8-16(26-27(17)2)14-5-3-4-6-21-14/h3-10H,11H2,1-2H3,(H,25,29)(H2,20,23,24)
• InChIKey: FRJLCAIOCKFKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)pyrazol-1-yl]-N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.96065
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.102525
• LogD (pH = 7.4): 1.1223316
• Log P: 1.1225913
• 摩尔折射率: 130.3817 cm^3
• 极化性: 42.309807 Å^3
• 极化表面积: 129.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.96
• 极化表面积: 129.43 Å^2
• 可自由旋转的化学键: 5