N-[(5-fluoro-1H-indol-2-yl)methyl]-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 555257
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c12c(nc(nc1N(Cc1[nH]c3c(c1)cc(cc3)F)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(Cc2cc3c([nH]2)ccc(c3)F)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19FN6O/c1-24(9-13-7-11-6-12(19)4-5-15(11)21-13)17-14-8-20-25(2)18(14)23-16(22-17)10-26-3/h4-8,21H,9-10H2,1-3H3
• InChIKey: YNRGNPOQWWRPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-6-(methoxymethyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.723619
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8127606
• LogD (pH = 7.4): 2.8134856
• Log P: 2.8134947
• 摩尔折射率: 109.5189 cm^3
• 极化性: 37.59187 Å^3
• 极化表面积: 71.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.29
• 极化表面积: 71.86 Å^2