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

• ChemBase编号: 423700
• 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)NCCC1N(CCC1)C)c(nn2C)C
• Canonical SMILES: CN1CCCC1CCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H25N7/c1-13-16-18(21-11-9-14-7-6-12-25(14)2)22-17(15-8-4-5-10-20-15)23-19(16)26(3)24-13/h4-5,8,10,14H,6-7,9,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: KQWWXEIVZNNPQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.865356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.243651
• LogD (pH = 7.4): 0.1565323
• Log P: 2.2367554
• 摩尔折射率: 125.9827 cm^3
• 极化性: 39.935184 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.82
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5