1,3,6-trimethyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 671220
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(c(nc(n2)C)NCC(N2Cc3c(CC2)cccc3)(C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NCC(N2CCc3c(C2)cccc3)(C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H28N6/c1-14-18-19(23-15(2)24-20(18)26(5)25-14)22-13-21(3,4)27-11-10-16-8-6-7-9-17(16)12-27/h6-9H,10-13H2,1-5H3,(H,22,23,24)
• InChIKey: KPCBEGNWKZJEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-methylpropyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.23377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81419396
• LogD (pH = 7.4): 2.5406883
• Log P: 3.054394
• 摩尔折射率: 122.6275 cm^3
• 极化性: 41.826263 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.71
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4