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

• ChemBase编号: 469723
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c12nc(nc(c1cnn2C)NCC1N(Cc2c(C1)cccc2)C)c1ccncc1
• Canonical SMILES: CN1Cc2ccccc2CC1CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C22H23N7/c1-28-14-17-6-4-3-5-16(17)11-18(28)12-24-21-19-13-25-29(2)22(19)27-20(26-21)15-7-9-23-10-8-15/h3-10,13,18H,11-12,14H2,1-2H3,(H,24,26,27)
• InChIKey: WLBZRUWFJYVVOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.208773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23375155
• LogD (pH = 7.4): 2.0275228
• Log P: 2.9585137
• 摩尔折射率: 137.279 cm^3
• 极化性: 44.00643 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.13
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4