1-(2-{[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 461876
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCN1C(=O)NCC1)c(nn2C)C
• Canonical SMILES: O=C1NCCN1CCNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C17H20N8O/c1-11-13-15(19-7-9-25-10-8-20-17(25)26)21-14(12-3-5-18-6-4-12)22-16(13)24(2)23-11/h3-6H,7-10H2,1-2H3,(H,20,26)(H,19,21,22)
• InChIKey: KZCOYNHDACUYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.576664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44328666
• LogD (pH = 7.4): 0.44542167
• Log P: 0.44544923
• 摩尔折射率: 120.1537 cm^3
• 极化性: 37.065475 Å^3
• 极化表面积: 100.86 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: -0.25
• LOG S: -2.87
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 5