2-(1-methyl-4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyridine

• ChemBase编号: 573427
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2)C)N1C(c2n(ccc2)CC1)C
• Canonical SMILES: CC1c2cccn2CCN1c1nc(nc2c1cnn2C)c1ccccn1
• InChI: InChI=1S/C19H19N7/c1-13-16-7-5-9-25(16)10-11-26(13)19-14-12-21-24(2)18(14)22-17(23-19)15-6-3-4-8-20-15/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: HSCRIIFTEOMQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyridine
• IUPAC传统名: 2-(1-methyl-4-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}pyrazolo[3,4-d]pyrimidin-6-yl)pyridine
• 别名: 1-methyl-4-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2699883
• LogD (pH = 7.4): 3.2700372
• Log P: 3.270038
• 摩尔折射率: 122.1257 cm^3
• 极化性: 38.335564 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.71
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2