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

• ChemBase编号: 510592
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12nc(nc(c1cnn2C)NCC1(OCCC1)C)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1(C)CCCO1)c1ccncc1
• InChI: InChI=1S/C17H20N6O/c1-17(6-3-9-24-17)11-19-15-13-10-20-23(2)16(13)22-14(21-15)12-4-7-18-8-5-12/h4-5,7-8,10H,3,6,9,11H2,1-2H3,(H,19,21,22)
• InChIKey: KXEDUJJQGJQLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-methyloxolan-2-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(2-methyloxolan-2-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(2-methyltetrahydro-2-furanyl)methyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.376986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6087644
• LogD (pH = 7.4): 1.6108398
• Log P: 1.6108663
• 摩尔折射率: 114.5604 cm^3
• 极化性: 35.480373 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.13
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4