2-{4-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 595366
• 分子式: C17H22N10O
• 平均质量: 382.42298
• 单一同位素质量: 382.19780537
• SMILES: c1(nc(cc(c2cn(nc2)CC(=O)Nc2nnn(c2)CC)n1)N)N1CCCC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)Cn1ncc(c1)c1cc(N)nc(n1)N1CCCC1
• InChI: InChI=1S/C17H22N10O/c1-2-26-10-15(23-24-26)22-16(28)11-27-9-12(8-19-27)13-7-14(18)21-17(20-13)25-5-3-4-6-25/h7-10H,2-6,11H2,1H3,(H,22,28)(H2,18,20,21)
• InChIKey: LOGXLOOBMFCHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-{4-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrazol-1-yl}-N-(1-ethyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[4-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.843529
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.80574244
• LogD (pH = 7.4): 1.363984
• Log P: 1.3793651
• 摩尔折射率: 130.0038 cm^3
• 极化性: 39.26525 Å^3
• 极化表面积: 132.67 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: 0.86
• LOG S: -2.72
• 极化表面积: 132.67 Å^2
• 可自由旋转的化学键: 6