1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylpiperidin-3-amine

• ChemBase编号: 512613
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(N(C)C)CCC1)c(nn2C)C
• Canonical SMILES: CN(C1CCCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C19H25N7/c1-13-16-18(25(4)23-13)21-17(15-9-5-6-10-20-15)22-19(16)26-11-7-8-14(12-26)24(2)3/h5-6,9-10,14H,7-8,11-12H2,1-4H3
• InChIKey: MHDKWNMKAOJKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylpiperidin-3-amine
• IUPAC传统名: 1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylpiperidin-3-amine
• 别名: 1-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-3-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.92
• 极化表面积: 62.97 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5319222
• LogD (pH = 7.4): 1.0643088
• Log P: 2.8094914
• 摩尔折射率: 125.3521 cm^3
• 极化性: 39.934975 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3