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

• ChemBase编号: 608689
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)Cn1ncc(c2nc(nc(c2)C)N)c1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)Cn1ncc(c1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H24N8O/c1-12-7-16(23-19(20)22-12)14-9-21-26(10-14)11-18(28)24-17-8-13(2)25-27(17)15-5-3-4-6-15/h7-10,15H,3-6,11H2,1-2H3,(H,24,28)(H2,20,22,23)
• InChIKey: MOQFWIYGIKMCJN-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-cyclopentyl-3-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)pyrazol-1-yl]-N-(2-cyclopentyl-5-methylpyrazol-3-yl)acetamide
• 别名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.021193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3867884
• LogD (pH = 7.4): 1.4071432
• Log P: 1.4074098
• 摩尔折射率: 129.1511 cm^3
• 极化性: 40.655952 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: 1.81
• LOG S: -3.52
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5