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

• ChemBase编号: 751545
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12c(c(nc(n1)C)NCCN1c3c(CCC1)cccc3)cnn2C
• Canonical SMILES: Cc1nc(NCCN2CCCc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6/c1-13-21-17(15-12-20-23(2)18(15)22-13)19-9-11-24-10-5-7-14-6-3-4-8-16(14)24/h3-4,6,8,12H,5,7,9-11H2,1-2H3,(H,19,21,22)
• InChIKey: JZPDZAYEXLSAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.670864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9516337
• LogD (pH = 7.4): 2.9785397
• Log P: 2.9788935
• 摩尔折射率: 109.4659 cm^3
• 极化性: 35.989426 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.76
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4