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

• ChemBase编号: 315892
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c12c(nc(nc1N1CCC(N3CCCCC3)CC1)c1ccncc1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(CC1)N1CCCCC1)c1ccncc1
• InChI: InChI=1S/C21H27N7/c1-26-20-18(15-23-26)21(25-19(24-20)16-5-9-22-10-6-16)28-13-7-17(8-14-28)27-11-3-2-4-12-27/h5-6,9-10,15,17H,2-4,7-8,11-14H2,1H3
• InChIKey: YAWWNDXVMGPKTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9501707
• LogD (pH = 7.4): 0.2671091
• Log P: 2.614475
• 摩尔折射率: 133.4954 cm^3
• 极化性: 42.961613 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 1.69
• LOG S: -2.39
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3