3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-phenylpyridazine

• ChemBase编号: 413290
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: N1(c2nnc(cc2)c2ccccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1ccc(nn1)c1ccccc1)(C)C
• InChI: InChI=1S/C20H21N5/c1-20(2,3)19-21-11-15-12-25(13-17(15)22-19)18-10-9-16(23-24-18)14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3
• InChIKey: KNOAMZZWYPAIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-phenylpyridazine
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-phenylpyridazine
• 别名: 2-tert-butyl-6-(6-phenylpyridazin-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.471817
• LogD (pH = 7.4): 4.476211
• Log P: 4.4762673
• 摩尔折射率: 100.9068 cm^3
• 极化性: 38.70457 Å^3
• 极化表面积: 54.8 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: 2.04
• LOG S: -3.36
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3