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

• ChemBase编号: 526742
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c12nc(nc(c1cnn2C)NCCN1CCCC1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCN1CCCC1)c1ccncc1
• InChI: InChI=1S/C17H21N7/c1-23-17-14(12-20-23)16(19-8-11-24-9-2-3-10-24)21-15(22-17)13-4-6-18-7-5-13/h4-7,12H,2-3,8-11H2,1H3,(H,19,21,22)
• InChIKey: NDHXFXNWPUOPTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.421093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7680272
• LogD (pH = 7.4): -0.120465204
• Log P: 1.5151486
• 摩尔折射率: 117.2276 cm^3
• 极化性: 36.31916 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.84
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5