1,3-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 687492
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: Cc1nn(c2c1c(ncn2)NCc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H17N7/c1-11-15-16(19-10-20-17(15)24(2)23-11)18-9-13-8-14(22-21-13)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: NDBGRQXOGQWRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.119637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2020872
• LogD (pH = 7.4): 2.0109112
• Log P: 2.0442753
• 摩尔折射率: 105.9465 cm^3
• 极化性: 36.050278 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 2.24
• LOG S: -3.44
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4