N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 505581
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c12c(c(nc(n1)CCC)NCc1c(n3cncc3)cccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ccccc2n2cncc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7/c1-3-6-17-23-18(15-12-22-25(2)19(15)24-17)21-11-14-7-4-5-8-16(14)26-10-9-20-13-26/h4-5,7-10,12-13H,3,6,11H2,1-2H3,(H,21,23,24)
• InChIKey: NRWBBHYPWSIYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.63924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3227596
• LogD (pH = 7.4): 2.988383
• Log P: 3.0260587
• 摩尔折射率: 124.8266 cm^3
• 极化性: 39.060276 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.01
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6