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

• ChemBase编号: 440700
• 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)NCC1OCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCC1CCCCO1
• InChI: InChI=1S/C19H26N6O3/c26-18(22-12-15-4-1-2-11-27-15)16-14-28-17(23-16)13-24-7-9-25(10-8-24)19-20-5-3-6-21-19/h3,5-6,14-15H,1-2,4,7-13H2,(H,22,26)
• InChIKey: KJLAFVXPUWTVND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213153
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.57555336
• LogD (pH = 7.4): 0.743905
• Log P: 0.74654025
• 摩尔折射率: 104.2548 cm^3
• 极化性: 39.17842 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.19
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 6