(1S,9R)-11-{trimethyl-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: 345158
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2c(n(nc2C)C)nc(n1)C)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: Cc1nc(N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C19H22N6O/c1-11-17-18(23(3)22-11)20-12(2)21-19(17)24-8-13-7-14(10-24)15-5-4-6-16(26)25(15)9-13/h4-6,13-14H,7-10H2,1-3H3
• InChIKey: FPKRMMCWVPYFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{trimethyl-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-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5S)-3-(1,3,6-trimethyl-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): 1.4909962
• LogD (pH = 7.4): 1.491235
• Log P: 1.491238
• 摩尔折射率: 114.0989 cm^3
• 极化性: 37.417557 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.14
• LOG S: -4.13
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 1