N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 466045
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c2nc(N3CC(CC3)O)ccn2)c1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1cnn(c1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C18H22N8O2/c1-12-7-16(24(2)23-12)21-17(28)11-26-9-13(8-20-26)18-19-5-3-15(22-18)25-6-4-14(27)10-25/h3,5,7-9,14,27H,4,6,10-11H2,1-2H3,(H,21,28)
• InChIKey: XKEPPIHCGNSOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]pyrazol-1-yl}acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.059715
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.30717233
• LogD (pH = 7.4): 0.36976972
• Log P: 0.37063068
• 摩尔折射率: 137.7479 cm^3
• 极化性: 38.881054 Å^3
• 极化表面积: 113.99 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: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.25
• 极化表面积: 113.99 Å^2
• 可自由旋转的化学键: 5