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

• ChemBase编号: 772431
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)Cn1ncc(c2nc(nc(c2)C)N)c1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)Cn1ncc(c1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H22N8O/c1-12-8-15(23-18(19)22-12)13-9-21-25(10-13)11-17(27)24-16-6-7-20-26(16)14-4-2-3-5-14/h6-10,14H,2-5,11H2,1H3,(H,24,27)(H2,19,22,23)
• InChIKey: QEVNAZNGSLCBCH-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-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)pyrazol-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide
• 别名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-cyclopentyl-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): 1.2559276
• LogD (pH = 7.4): 1.2757795
• Log P: 1.2760396
• 摩尔折射率: 124.5596 cm^3
• 极化性: 38.896442 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: 1.55
• LOG S: -3.19
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5