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

• ChemBase编号: 490206
• 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)NCCN1Cc3c(CC1)cccc3)cnn2C
• Canonical SMILES: Cc1nc(NCCN2CCc3c(C2)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6/c1-13-21-17(16-11-20-23(2)18(16)22-13)19-8-10-24-9-7-14-5-3-4-6-15(14)12-24/h3-6,11H,7-10,12H2,1-2H3,(H,19,21,22)
• InChIKey: DIKCEGZGEHTSOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.695747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40458152
• LogD (pH = 7.4): 1.3870503
• Log P: 2.288231
• 摩尔折射率: 108.979 cm^3
• 极化性: 36.375618 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: 2.19
• LOG S: -2.41
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4