(1S,9S)-11-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 426744
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)CC
• Canonical SMILES: CCc1cc(N2C[C@@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H25N5O/c1-4-17-9-19(26-21(22-17)13(2)14(3)23-26)24-10-15-8-16(12-24)18-6-5-7-20(27)25(18)11-15/h5-7,9,15-16H,4,8,10-12H2,1-3H3
• InChIKey: RQVSQUAOFCPMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2397144
• LogD (pH = 7.4): 2.240026
• Log P: 2.2400298
• 摩尔折射率: 118.5415 cm^3
• 极化性: 39.44673 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.9
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2