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

• ChemBase编号: 725704
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12nc(nc(c1cnn2C)NCCN1C(CO)CCCC1)c1cnccc1
• Canonical SMILES: OCC1CCCCN1CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H25N7O/c1-25-19-16(12-22-25)18(23-17(24-19)14-5-4-7-20-11-14)21-8-10-26-9-3-2-6-15(26)13-27/h4-5,7,11-12,15,27H,2-3,6,8-10,13H2,1H3,(H,21,23,24)
• InChIKey: RHTTYPWZTPTUAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112406
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8066812
• LogD (pH = 7.4): -0.06332061
• Log P: 1.3041532
• 摩尔折射率: 127.7911 cm^3
• 极化性: 40.62015 Å^3
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.65
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 6