N-methyl-N-(oxan-4-yl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 408726
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N(C1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1)C1CCOCC1
• InChI: InChI=1S/C19H26N6O3/c1-23(15-3-11-27-12-4-15)18(26)16-14-28-17(22-16)13-24-7-9-25(10-8-24)19-20-5-2-6-21-19/h2,5-6,14-15H,3-4,7-13H2,1H3
• InChIKey: PLALLHSAGUKBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-4-yl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-4-yl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-N-(tetrahydro-2H-pyran-4-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.1022317
• LogD (pH = 7.4): 0.06562487
• Log P: 0.06824472
• 摩尔折射率: 104.7713 cm^3
• 极化性: 39.178295 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.81
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 5