3-{1-methyl-4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 437374
• 分子式: C19H21N9
• 平均质量: 375.43034
• 单一同位素质量: 375.19199172
• SMILES: c12c(nc(nc1N1CCC(c3n(cnn3)C)CC1)c1cnccc1)n(nc2)C
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H21N9/c1-26-12-21-25-17(26)13-5-8-28(9-6-13)19-15-11-22-27(2)18(15)23-16(24-19)14-4-3-7-20-10-14/h3-4,7,10-13H,5-6,8-9H2,1-2H3
• InChIKey: UGMHYVJAWJGZGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1589848
• LogD (pH = 7.4): 1.1789058
• Log P: 1.179165
• 摩尔折射率: 130.2069 cm^3
• 极化性: 40.164616 Å^3
• 极化表面积: 90.44 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: 6
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.2
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 3