5-(2-{[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 715861
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCc1c(=O)[nH]c(=O)[nH]c1)c(nn2C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H18N8O2/c1-10-13-15(20-8-6-11-9-21-18(28)24-17(11)27)22-14(12-5-3-4-7-19-12)23-16(13)26(2)25-10/h3-5,7,9H,6,8H2,1-2H3,(H,20,22,23)(H2,21,24,27,28)
• InChIKey: FILQVCJGTLGRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.012746
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.0201489
• LogD (pH = 7.4): 1.0192467
• Log P: 1.0202973
• 摩尔折射率: 124.4818 cm^3
• 极化性: 38.764896 Å^3
• 极化表面积: 126.72 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: 3
• Log P: 0.12
• LOG S: -3.37
• 极化表面积: 134.24 Å^2
• 可自由旋转的化学键: 5