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

• ChemBase编号: 638751
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NC(C1CC1)C1CC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NC(C1CC1)C1CC1
• InChI: InChI=1S/C20H26N6O2/c27-19(24-18(14-2-3-14)15-4-5-15)16-13-28-17(23-16)12-25-8-10-26(11-9-25)20-21-6-1-7-22-20/h1,6-7,13-15,18H,2-5,8-12H2,(H,24,27)
• InChIKey: VRMXLNYLZDLDRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.358068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3333552
• LogD (pH = 7.4): 1.5016713
• Log P: 1.5043042
• 摩尔折射率: 104.9533 cm^3
• 极化性: 39.569557 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -3.44
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7