N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 767593
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1c(n[nH]c1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C18H19N7O/c1-11-15-17(20-10-21-18(15)25(2)24-11)19-8-13-9-22-23-16(13)12-4-6-14(26-3)7-5-12/h4-7,9-10H,8H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: KOUOCYNMEKYRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.525047
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1182866
• LogD (pH = 7.4): 1.9326705
• Log P: 1.9666028
• 摩尔折射率: 112.5322 cm^3
• 极化性: 38.554646 Å^3
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.51
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 5