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

• ChemBase编号: 856917
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)Cn1ncc(c2nc(nc(c2)C)N)c1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)Cn1ncc(c1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H24N8O/c1-13-9-16(24-19(20)23-13)14-10-22-26(11-14)12-18(28)25-17-7-8-21-27(17)15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,25,28)(H2,20,23,24)
• InChIKey: KGCCSWBXDIDTGZ-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-cyclohexyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)pyrazol-1-yl]-N-(2-cyclohexylpyrazol-3-yl)acetamide
• 别名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-cyclohexyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.030733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7004963
• LogD (pH = 7.4): 1.7203481
• Log P: 1.7206082
• 摩尔折射率: 129.1606 cm^3
• 极化性: 40.735252 Å^3
• 极化表面积: 116.54 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: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.77
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5