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

• ChemBase编号: 634010
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c12nc(nc(c1cnn2C)NCCn1c(=O)nc(cc1C)C)c1cnccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H20N8O/c1-12-9-13(2)27(19(28)23-12)8-7-21-17-15-11-22-26(3)18(15)25-16(24-17)14-5-4-6-20-10-14/h4-6,9-11H,7-8H2,1-3H3,(H,21,24,25)
• InChIKey: UMISOZCMUIHDTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.3199
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3107556
• LogD (pH = 7.4): 1.3188549
• Log P: 1.3189595
• 摩尔折射率: 129.9696 cm^3
• 极化性: 40.172005 Å^3
• 极化表面积: 101.19 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: 1
• Log P: -0.52
• LOG S: -2.81
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5