(1S,9R)-11-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 379975
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(N3C[C@H]4c5n(c(=O)ccc5)C[C@@H](C3)C4)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H24N6O/c1-3-5-17-22-19-15(9-21-24(19)2)20(23-17)25-10-13-8-14(12-25)16-6-4-7-18(27)26(16)11-13/h4,6-7,9,13-14H,3,5,8,10-12H2,1-2H3
• InChIKey: PLKJSEXAWZOSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2601383
• LogD (pH = 7.4): 2.3583117
• Log P: 2.3597193
• 摩尔折射率: 118.7353 cm^3
• 极化性: 39.33583 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -4.6
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3