N-ethyl-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 335664
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-3-20-18(26)13-6-9-25(11-13)17-14-10-21-24(2)16(14)22-15(23-17)12-4-7-19-8-5-12/h4-5,7-8,10,13H,3,6,9,11H2,1-2H3,(H,20,26)
• InChIKey: FHSYGNPXARDAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-pyrrolidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.55
• 极化表面积: 88.83 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.36535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.360075
• LogD (pH = 7.4): 1.3621328
• Log P: 1.362159
• 摩尔折射率: 120.9967 cm^3
• 极化性: 37.84079 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4