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

• ChemBase编号: 757639
• 分子式: C14H14N10
• 平均质量: 322.32796
• 单一同位素质量: 322.1402905
• SMILES: c12nc(nc(c1cnn2C)NC(c1nnn[nH]1)C)c1ccncc1
• Canonical SMILES: CC(c1nnn[nH]1)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C14H14N10/c1-8(11-20-22-23-21-11)17-13-10-7-16-24(2)14(10)19-12(18-13)9-3-5-15-6-4-9/h3-8H,1-2H3,(H,17,18,19)(H,20,21,22,23)
• InChIKey: TVFGPGNVHULWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(pyridin-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-(pyridin-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-(4-pyridinyl)-N-[1-(1H-tetrazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 4.059481
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.34955493
• LogD (pH = 7.4): -0.6804829
• Log P: 0.56039274
• 摩尔折射率: 112.3616 cm^3
• 极化性: 32.834 Å^3
• 极化表面积: 122.98 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: 7
• 质子供体: 2
• Log P: -1.15
• LOG S: -1.88
• 极化表面积: 122.98 Å^2
• 可自由旋转的化学键: 4