4-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1-ethyl-N,N-dimethylpiperidin-4-amine

• ChemBase编号: 646384
• 分子式: C17H29N7
• 平均质量: 331.45906
• 单一同位素质量: 331.24844396
• SMILES: c12c(c(nc(n1)C)NCC1(CCN(CC1)CC)N(C)C)cnn2C
• Canonical SMILES: CCN1CCC(CC1)(CNc1nc(C)nc2c1cnn2C)N(C)C
• InChI: InChI=1S/C17H29N7/c1-6-24-9-7-17(8-10-24,22(3)4)12-18-15-14-11-19-23(5)16(14)21-13(2)20-15/h11H,6-10,12H2,1-5H3,(H,18,20,21)
• InChIKey: UPLRXNLBZKPAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1-ethyl-N,N-dimethylpiperidin-4-amine
• IUPAC传统名: 4-[({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1-ethyl-N,N-dimethylpiperidin-4-amine
• 别名: N-{[4-(dimethylamino)-1-ethyl-4-piperidinyl]methyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.301569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5817294
• LogD (pH = 7.4): -1.9218786
• Log P: 0.71960646
• 摩尔折射率: 111.1461 cm^3
• 极化性: 37.593777 Å^3
• 极化表面积: 62.11 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: 1.27
• LOG S: -1.69
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5