(1S,9R)-11-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 689549
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c([C@@H]3CN(c4nc(c5n(ncc5)C)c(cn4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H22N6O/c1-13-9-21-20(23-19(13)17-6-7-22-24(17)2)25-10-14-8-15(12-25)16-4-3-5-18(27)26(16)11-14/h3-7,9,14-15H,8,10-12H2,1-2H3
• InChIKey: KSNIEZUQBOOCNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S)-11-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-pyrimidinyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.641531
• LogD (pH = 7.4): 1.6439179
• Log P: 1.6439484
• 摩尔折射率: 117.9181 cm^3
• 极化性: 39.7561 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.22
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 2