2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 845979
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H24N6O2/c29-21(28-9-6-17-4-1-2-5-18(17)14-28)19-16-30-20(25-19)15-26-10-12-27(13-11-26)22-23-7-3-8-24-22/h1-5,7-8,16H,6,9-15H2
• InChIKey: GIILLHNIXSUHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7010452
• LogD (pH = 7.4): 1.8688023
• Log P: 1.8714203
• 摩尔折射率: 114.218 cm^3
• 极化性: 42.49712 Å^3
• 极化表面积: 78.6 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: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.26
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4