N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 700998
• 分子式: C15H22N8O
• 平均质量: 330.38818
• 单一同位素质量: 330.19165736
• SMILES: c12c(c(nc(n2)C)NCc2n(cnn2)CCCOC)c(nn1C)C
• Canonical SMILES: COCCCn1cnnc1CNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C15H22N8O/c1-10-13-14(18-11(2)19-15(13)22(3)21-10)16-8-12-20-17-9-23(12)6-5-7-24-4/h9H,5-8H2,1-4H3,(H,16,18,19)
• InChIKey: BOUJPBKQBZZADJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.793491
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.45570374
• LogD (pH = 7.4): -0.45530838
• Log P: -0.45530334
• 摩尔折射率: 105.5454 cm^3
• 极化性: 34.00036 Å^3
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.81
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 7