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

• ChemBase编号: 317994
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12c(c(nc(n1)c1ccncc1)N(Cc1c(cncc1)C)C)c(nn2C)C
• Canonical SMILES: Cc1cnccc1CN(c1nc(nc2c1c(C)nn2C)c1ccncc1)C
• InChI: InChI=1S/C20H21N7/c1-13-11-22-10-7-16(13)12-26(3)19-17-14(2)25-27(4)20(17)24-18(23-19)15-5-8-21-9-6-15/h5-11H,12H2,1-4H3
• InChIKey: KEIRCKSAUTYNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[(3-methylpyridin-4-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3-trimethyl-N-[(3-methylpyridin-4-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,3-trimethyl-N-[(3-methyl-4-pyridinyl)methyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6833794
• LogD (pH = 7.4): 2.9720092
• Log P: 2.9776077
• 摩尔折射率: 127.9907 cm^3
• 极化性: 40.37688 Å^3
• 极化表面积: 72.62 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: 0
• Log P: 1.98
• LOG S: -2.21
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4