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

• ChemBase编号: 369655
• 分子式: C22H29N7
• 平均质量: 391.51256
• 单一同位素质量: 391.24844396
• SMILES: c12c(c(nc(n1)c1cnccc1)N1CCC(N3CCCCC3)CC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1cccnc1)N1CCC(CC1)N1CCCCC1)C
• InChI: InChI=1S/C22H29N7/c1-16-19-21(27(2)26-16)24-20(17-7-6-10-23-15-17)25-22(19)29-13-8-18(9-14-29)28-11-4-3-5-12-28/h6-7,10,15,18H,3-5,8-9,11-14H2,1-2H3
• InChIKey: CCEZMGCGEPLZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,3-dimethyl-4-[4-(piperidin-1-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 3-{1,3-dimethyl-4-[4-(piperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 1'-[1,3-dimethyl-6-(3-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): -0.74656016
• LogD (pH = 7.4): 0.47061637
• Log P: 2.8152027
• 摩尔折射率: 138.0869 cm^3
• 极化性: 44.726444 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: 2.34
• LOG S: -3.04
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3