N-[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 430194
• 分子式: C18H21N9O
• 平均质量: 379.41904
• 单一同位素质量: 379.18690634
• SMILES: c1(n(nc(c1)C)C(CC)C)NC(=O)Cn1ncc(c2c3c([nH]cn3)ncn2)c1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cn1ncc(c1)c1ncnc2c1nc[nH]2)C)C
• InChI: InChI=1S/C18H21N9O/c1-4-12(3)27-14(5-11(2)25-27)24-15(28)8-26-7-13(6-23-26)16-17-18(21-9-19-16)22-10-20-17/h5-7,9-10,12H,4,8H2,1-3H3,(H,24,28)(H,19,20,21,22)
• InChIKey: PWIFUDHARWOTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[5-methyl-2-(sec-butyl)pyrazol-3-yl]-2-[4-(9H-purin-6-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-sec-butyl-3-methyl-1H-pyrazol-5-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.179764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0164926
• LogD (pH = 7.4): 1.0203679
• Log P: 1.0211033
• 摩尔折射率: 126.0545 cm^3
• 极化性: 40.31221 Å^3
• 极化表面积: 119.2 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: 1.31
• LOG S: -3.08
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 6