6-{[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]methyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 445205
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(c(=O)[nH]c(n1)CN1C[C@@]3([C@@H](c4c(OC3)cccc4)C1)CO)cnn2C
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1[nH]c(=O)c2c(n1)n(C)nc2)cccc3
• InChI: InChI=1S/C19H21N5O3/c1-23-17-13(6-20-23)18(26)22-16(21-17)8-24-7-14-12-4-2-3-5-15(12)27-11-19(14,9-24)10-25/h2-6,14,25H,7-11H2,1H3,(H,21,22,26)/t14-,19-/m1/s1
• InChIKey: PHIHGUBTLLNCOD-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]methyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-{[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]methyl}-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]methyl}-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

理论计算性质

Provided by Chembridge

• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.16

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.984992
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.17678
• LogD (pH = 7.4): -0.4127974
• Log P: -0.3709985
• 摩尔折射率: 111.7042 cm^3
• 极化性: 37.37989 Å^3
• 极化表面积: 91.98 Å^2