{1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 581227
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C16H19N7/c1-22-15-13(9-19-22)16(23-7-4-11(8-17)10-23)21-14(20-15)12-2-5-18-6-3-12/h2-3,5-6,9,11H,4,7-8,10,17H2,1H3
• InChIKey: MGYOABYSZYBKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl}methanamine
• 别名: ({1-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-pyrrolidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.110299
• LogD (pH = 7.4): -1.2930334
• Log P: 1.0726684
• 摩尔折射率: 111.4023 cm^3
• 极化性: 34.475624 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -1.41
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 3