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

• ChemBase编号: 860522
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(c(nc(n1)c1ccncc1)NCC1N(C)CCCC1)c(nn2C)C
• Canonical SMILES: CN1CCCCC1CNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C19H25N7/c1-13-16-18(21-12-15-6-4-5-11-25(15)2)22-17(14-7-9-20-10-8-14)23-19(16)26(3)24-13/h7-10,15H,4-6,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: ZWJFEQXJFQCLRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.125296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0163031
• LogD (pH = 7.4): 0.6746372
• Log P: 2.196826
• 摩尔折射率: 126.0903 cm^3
• 极化性: 39.925545 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.8
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4