2-{4-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl}-1,3-benzoxazole

• ChemBase编号: 727437
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nc2c(o1)cccc2)N1CCN(c2nc(c3n(ncc3)C)c(cn2)C)CC1
• Canonical SMILES: Cn1nccc1c1nc(ncc1C)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H21N7O/c1-14-13-21-19(24-18(14)16-7-8-22-25(16)2)26-9-11-27(12-10-26)20-23-15-5-3-4-6-17(15)28-20/h3-8,13H,9-12H2,1-2H3
• InChIKey: UJGJFVVBZAUTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl}-1,3-benzoxazole
• IUPAC传统名: 2-{4-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]piperazin-1-yl}-1,3-benzoxazole
• 别名: 2-{4-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.497699
• LogD (pH = 7.4): 3.5000036
• Log P: 3.500033
• 摩尔折射率: 118.3702 cm^3
• 极化性: 41.825733 Å^3
• 极化表面积: 76.11 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.14
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 3