6-methoxy-2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 462370
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12c(cnn1cc(cn2)CN1Cc2c(cc(cc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-28-21-8-7-20-16-26(10-9-19(20)11-21)14-17-12-24-23-22(13-25-27(23)15-17)18-5-3-2-4-6-18/h2-8,11-13,15H,9-10,14,16H2,1H3
• InChIKey: XGRUEVGLQRRVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6-methoxy-2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-3,4-dihydro-1H-isoquinoline
• 别名: 6-methoxy-2-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7084255
• LogD (pH = 7.4): 3.4009042
• Log P: 3.8482852
• 摩尔折射率: 121.8379 cm^3
• 极化性: 43.58158 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.03
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4