N-methyl-5-({methyl[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 341717
• 分子式: C18H19N9
• 平均质量: 361.40376
• 单一同位素质量: 361.17634165
• SMILES: c12c(nc(nc1N(Cc1cnc(nc1)NC)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C18H19N9/c1-19-18-21-7-12(8-22-18)11-26(2)16-14-10-23-27(3)17(14)25-15(24-16)13-5-4-6-20-9-13/h4-10H,11H2,1-3H3,(H,19,21,22)
• InChIKey: MJBNIYQWFFJYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({methyl[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-({methyl[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)pyrimidin-2-amine
• 别名: N,1-dimethyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.555817
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7001435
• LogD (pH = 7.4): 1.7206179
• Log P: 1.7208841
• 摩尔折射率: 127.319 cm^3
• 极化性: 38.93642 Å^3
• 极化表面积: 97.54 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: 0.74
• LOG S: -2.47
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 5